tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid

C52H62Cl2N6O8S2 — CID 161085894

IUPACtert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(CCc2ccc(Cl)s2)[nH]n1.COc1ccccc1C(=O)n1nc(C2CCCN2C(=O)OC(C)(C)C)cc1CCc1ccc(Cl)s1.Cc1ccccc1C(=O)O
InChIInChI=1S/C26H30ClN3O4S.C18H24ClN3O2S.C8H8O2/c1-26(2,3)34-25(32)29-15-7-9-21(29)20-16-17(11-12-18-13-14-23(27)35-18)30(28-20)24(31)19-8-5-6-10-22(19)33-4;1-18(2,3)24-17(23)22-10-4-5-15(22)14-11-12(20-21-14)6-7-13-8-9-16(19)25-13;1-6-4-2-3-5-7(6)8(9)10/h5-6,8,10,13-14,16,21H,7,9,11-12,15H2,1-4H3;8-9,11,15H,4-7,10H2,1-3H3,(H,20,21);2-5H,1H3,(H,9,10)
InChIKeyUGMSXVVAJJSBBG-UHFFFAOYSA-N
MW1034.14 g/mol
LogP12.83
Rot. Bonds11

About tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid

tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid (PubChem CID 161085894) has the molecular formula C52H62Cl2N6O8S2 and a molecular weight of 1034.14 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid
PubChem CID161085894
Molecular FormulaC52H62Cl2N6O8S2
Molecular Weight1034.14 g/mol
Exact Mass1032.34
IUPAC Nametert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(CCc2ccc(Cl)s2)[nH]n1.COc1ccccc1C(=O)n1nc(C2CCCN2C(=O)OC(C)(C)C)cc1CCc1ccc(Cl)s1.Cc1ccccc1C(=O)O
InChIInChI=1S/C26H30ClN3O4S.C18H24ClN3O2S.C8H8O2/c1-26(2,3)34-25(32)29-15-7-9-21(29)20-16-17(11-12-18-13-14-23(27)35-18)30(28-20)24(31)19-8-5-6-10-22(19)33-4;1-18(2,3)24-17(23)22-10-4-5-15(22)14-11-12(20-21-14)6-7-13-8-9-16(19)25-13;1-6-4-2-3-5-7(6)8(9)10/h5-6,8,10,13-14,16,21H,7,9,11-12,15H2,1-4H3;8-9,11,15H,4-7,10H2,1-3H3,(H,20,21);2-5H,1H3,(H,9,10)
InChIKeyUGMSXVVAJJSBBG-UHFFFAOYSA-N
XLogP12.83
TPSA169.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.14
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid with MolForge

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Related Compounds

tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-methylcyclohexyl)pyrazol-1-yl]-(2-methoxyphenyl)methanone;[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(3-methylpiperidin-3-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 158420528
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
CID 71544097
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 67291340
tert-butyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107256677
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 161434112
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone;[3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]azetidin-1-yl]-morpholin-4-ylmethanone;methane;1,3-thiazole-4-carbonyl chloride
CID 157467974
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid?
The IUPAC name of tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid (CID 161085894) is tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid.
What is the SMILES notation for tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid?
The canonical SMILES for tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid is CC(C)(C)OC(=O)N1CCCC1c1cc(CCc2ccc(Cl)s2)[nH]n1.COc1ccccc1C(=O)n1nc(C2CCCN2C(=O)OC(C)(C)C)cc1CCc1ccc(Cl)s1.Cc1ccccc1C(=O)O.
What is the InChIKey of tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid?
The InChIKey is UGMSXVVAJJSBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S.C18H24ClN3O2S.C8H8O2/c1-26(2,3)34-25(32)29-15-7-9-21(29)20-16-17(11-12-18-13-14-23(27)35-18)30(28-20)24(31)19-8-5-6-10-22(19)33-4;1-18(2,3)24-17(23)22-10-4-5-15(22)14-11-12(20-21-14)6-7-13-8-9-16(19)25-13;1-6-4-2-3-5-7(6)8(9)10/h5-6,8,10,13-14,16,21H,7,9,11-12,15H2,1-4H3;8-9,11,15H,4-7,10H2,1-3H3,(H,20,21);2-5H,1H3,(H,9,10).
What are the key properties of tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid?
tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid has a molecular weight of 1034.14 g/mol, XLogP of 12.83, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid is sourced from PubChem (CID 161085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).