5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide

C20H17Cl2F2N3O3 — CID 55540034

IUPAC5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC(F)F
InChIInChI=1S/C20H17Cl2F2N3O3/c1-11-17(18(22)27(26-11)10-12-5-3-4-6-14(12)21)19(28)25-13-7-8-15(29-2)16(9-13)30-20(23)24/h3-9,20H,10H2,1-2H3,(H,25,28)
InChIKeyATOIUNSMWHMUMM-UHFFFAOYSA-N
MW456.28 g/mol
LogP5.41
Rot. Bonds7

About 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide

5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55540034) has the molecular formula C20H17Cl2F2N3O3 and a molecular weight of 456.28 g/mol. Its IUPAC name is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide
PubChem CID55540034
Molecular FormulaC20H17Cl2F2N3O3
Molecular Weight456.28 g/mol
Exact Mass455.06
IUPAC Name5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC(F)F
InChIInChI=1S/C20H17Cl2F2N3O3/c1-11-17(18(22)27(26-11)10-12-5-3-4-6-14(12)21)19(28)25-13-7-8-15(29-2)16(9-13)30-20(23)24/h3-9,20H,10H2,1-2H3,(H,25,28)
InChIKeyATOIUNSMWHMUMM-UHFFFAOYSA-N
XLogP5.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.28
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(2-chlorophenyl)methyl]-N-(6-methoxy-3-pyridinyl)-3-methylpyrazole-4-carboxamide
CID 35806096
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazole-4-carboxamide
CID 35595678
5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide
CID 55861905
N-[3-benzyl-4-(difluoromethoxy)phenyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 24612450
5-chloro-1-[(2-chlorophenyl)methyl]-N-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxamide
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5-chloro-N-[4-(difluoromethoxy)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26246271
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N'-phenylpyrazole-4-carbohydrazide
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5-chloro-1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-3-methylpyrazole-4-carboxamide
CID 29200021
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
5-chloro-1-[(2-chlorophenyl)methyl]-N-[2-[(dimethylamino)methyl]phenyl]-3-methylpyrazole-4-carboxamide
CID 38438701
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4802418
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
CID 29212793

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide (CID 55540034) is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC(F)F.
What is the InChIKey of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is ATOIUNSMWHMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O3/c1-11-17(18(22)27(26-11)10-12-5-3-4-6-14(12)21)19(28)25-13-7-8-15(29-2)16(9-13)30-20(23)24/h3-9,20H,10H2,1-2H3,(H,25,28).
What are the key properties of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide?
5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 456.28 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55540034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).