2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole

C51H42BCl2F10N15O9 — CID 159494070

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(-c2ccc(F)cc2)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C17H13ClF4N4O.C9H6FN3O2.C9H8FN3.C7H6ClF3N2O2.C6H6BFO2.C3H3N3O2/c1-10-15(18)16(17(20,21)22)24-25(10)9-14(27)6-11-7-23-26(8-11)13-4-2-12(19)3-5-13;10-7-1-3-8(4-2-7)12-6-9(5-11-12)13(14)15;10-7-1-3-9(4-2-7)13-6-8(11)5-12-13;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;8-6-3-1-5(2-4-6)7(9)10;7-6(8)3-1-4-5-2-3/h2-5,7-8H,6,9H2,1H3;1-6H;1-6H,11H2;2H2,1H3,(H,14,15);1-4,9-10H;1-2H,(H,4,5)
InChIKeyLYOCXAGGHTXFAV-UHFFFAOYSA-N
MW1280.69 g/mol
LogP9.29
Rot. Bonds12

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole (PubChem CID 159494070) has the molecular formula C51H42BCl2F10N15O9 and a molecular weight of 1280.69 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
PubChem CID159494070
Molecular FormulaC51H42BCl2F10N15O9
Molecular Weight1280.69 g/mol
Exact Mass1279.26
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(-c2ccc(F)cc2)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C17H13ClF4N4O.C9H6FN3O2.C9H8FN3.C7H6ClF3N2O2.C6H6BFO2.C3H3N3O2/c1-10-15(18)16(17(20,21)22)24-25(10)9-14(27)6-11-7-23-26(8-11)13-4-2-12(19)3-5-13;10-7-1-3-8(4-2-7)12-6-9(5-11-12)13(14)15;10-7-1-3-9(4-2-7)13-6-8(11)5-12-13;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;8-6-3-1-5(2-4-6)7(9)10;7-6(8)3-1-4-5-2-3/h2-5,7-8H,6,9H2,1H3;1-6H;1-6H,11H2;2H2,1H3,(H,14,15);1-4,9-10H;1-2H,(H,4,5)
InChIKeyLYOCXAGGHTXFAV-UHFFFAOYSA-N
XLogP9.29
TPSA324.91 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.69
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine;methane
CID 157236412
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]-4-hydroxybutanamide;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-hydroxybutanoic acid;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
CID 157431045
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine
CID 158055973
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine
CID 158205400
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-hydroxybutanoic acid;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
CID 158710060
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine
CID 159411348
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine;methane
CID 161680604
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;methane
CID 162157892

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole (CID 159494070) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(-c2ccc(F)cc2)c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole?
The InChIKey is LYOCXAGGHTXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O.C9H6FN3O2.C9H8FN3.C7H6ClF3N2O2.C6H6BFO2.C3H3N3O2/c1-10-15(18)16(17(20,21)22)24-25(10)9-14(27)6-11-7-23-26(8-11)13-4-2-12(19)3-5-13;10-7-1-3-8(4-2-7)12-6-9(5-11-12)13(14)15;10-7-1-3-9(4-2-7)13-6-8(11)5-12-13;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;8-6-3-1-5(2-4-6)7(9)10;7-6(8)3-1-4-5-2-3/h2-5,7-8H,6,9H2,1H3;1-6H;1-6H,11H2;2H2,1H3,(H,14,15);1-4,9-10H;1-2H,(H,4,5).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole has a molecular weight of 1280.69 g/mol, XLogP of 9.29, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole is sourced from PubChem (CID 159494070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).