3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate

C105H119BrCl3N13O18 — CID 157310891

IUPAC3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate
SMILESBrCc1ccn(C2CC2)n1.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)CC(C)(C)C)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(CC(=O)OC(C)(C)C)cc1OC.CCOC(=O)c1ccn(C2CC2)n1.OCc1ccn(C2CC2)n1
InChIInChI=1S/C32H30ClN3O6.C29H34ClN3O4.C21H24ClNO5.C9H12N2O2.C7H9BrN2.C7H10N2O/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-6-25(34)21-10-7-18(30)13-22(21)23-15-28(36)32(17-27(23)37-5)24(26(35)16-29(2,3)4)14-19-11-12-33(31-19)20-8-9-20;1-6-17(24)14-8-7-13(22)9-15(14)16-10-19(25)23(11-18(16)27-5)12-20(26)28-21(2,3)4;1-2-13-9(12)8-5-6-11(10-8)7-3-4-7;8-5-6-3-4-10(9-6)7-1-2-7;10-5-6-3-4-9(8-6)7-1-2-7/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);7,10-13,15,17,20,24H,6,8-9,14,16H2,1-5H3;7-11H,6,12H2,1-5H3;5-7H,2-4H2,1H3;3-4,7H,1-2,5H2;3-4,7,10H,1-2,5H2
InChIKeyBDAIVPQJVLCZOF-UHFFFAOYSA-N
MW2037.44 g/mol
LogP20.02
Rot. Bonds35

About 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate

3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate (PubChem CID 157310891) has the molecular formula C105H119BrCl3N13O18 and a molecular weight of 2037.44 g/mol. Its IUPAC name is 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Name3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate
PubChem CID157310891
Molecular FormulaC105H119BrCl3N13O18
Molecular Weight2037.44 g/mol
Exact Mass2033.70
IUPAC Name3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate
SMILESBrCc1ccn(C2CC2)n1.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)CC(C)(C)C)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(CC(=O)OC(C)(C)C)cc1OC.CCOC(=O)c1ccn(C2CC2)n1.OCc1ccn(C2CC2)n1
InChIInChI=1S/C32H30ClN3O6.C29H34ClN3O4.C21H24ClNO5.C9H12N2O2.C7H9BrN2.C7H10N2O/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-6-25(34)21-10-7-18(30)13-22(21)23-15-28(36)32(17-27(23)37-5)24(26(35)16-29(2,3)4)14-19-11-12-33(31-19)20-8-9-20;1-6-17(24)14-8-7-13(22)9-15(14)16-10-19(25)23(11-18(16)27-5)12-20(26)28-21(2,3)4;1-2-13-9(12)8-5-6-11(10-8)7-3-4-7;8-5-6-3-4-10(9-6)7-1-2-7;10-5-6-3-4-9(8-6)7-1-2-7/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);7,10-13,15,17,20,24H,6,8-9,14,16H2,1-5H3;7-11H,6,12H2,1-5H3;5-7H,2-4H2,1H3;3-4,7H,1-2,5H2;3-4,7,10H,1-2,5H2
InChIKeyBDAIVPQJVLCZOF-UHFFFAOYSA-N
XLogP20.02
TPSA378.27 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms140
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.44
LogP ≤ 520.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate (CID 157310891) is 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate is BrCc1ccn(C2CC2)n1.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)CC(C)(C)C)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(CC(=O)OC(C)(C)C)cc1OC.CCOC(=O)c1ccn(C2CC2)n1.OCc1ccn(C2CC2)n1.
What is the InChIKey of 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate?
The InChIKey is BDAIVPQJVLCZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O6.C29H34ClN3O4.C21H24ClNO5.C9H12N2O2.C7H9BrN2.C7H10N2O/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-6-25(34)21-10-7-18(30)13-22(21)23-15-28(36)32(17-27(23)37-5)24(26(35)16-29(2,3)4)14-19-11-12-33(31-19)20-8-9-20;1-6-17(24)14-8-7-13(22)9-15(14)16-10-19(25)23(11-18(16)27-5)12-20(26)28-21(2,3)4;1-2-13-9(12)8-5-6-11(10-8)7-3-4-7;8-5-6-3-4-10(9-6)7-1-2-7;10-5-6-3-4-9(8-6)7-1-2-7/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);7,10-13,15,17,20,24H,6,8-9,14,16H2,1-5H3;7-11H,6,12H2,1-5H3;5-7H,2-4H2,1H3;3-4,7H,1-2,5H2;3-4,7,10H,1-2,5H2.
What are the key properties of 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate?
3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate has a molecular weight of 2037.44 g/mol, XLogP of 20.02, 35 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 157310891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).