4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid

C21H20ClN3O4 — CID 171854591

IUPAC4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2cn(Cc3cccc(Cl)c3)nc2C)ccc1C(=O)O
InChIInChI=1S/C21H20ClN3O4/c1-13-18(12-25(24-13)11-15-4-3-5-16(22)8-15)20(26)23-10-14-6-7-17(21(27)28)19(9-14)29-2/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeySEEBYNILIMLWBB-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.53
Rot. Bonds7

About 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid

4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 171854591) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID171854591
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2cn(Cc3cccc(Cl)c3)nc2C)ccc1C(=O)O
InChIInChI=1S/C21H20ClN3O4/c1-13-18(12-25(24-13)11-15-4-3-5-16(22)8-15)20(26)23-10-14-6-7-17(21(27)28)19(9-14)29-2/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeySEEBYNILIMLWBB-UHFFFAOYSA-N
XLogP3.53
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzamide
CID 47449773
N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 99815533
1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
CID 111744567
1-benzyl-3-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31446508
ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
CID 70014300
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-N,3-N-bis[(3-chlorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71608078
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(3-aminophenyl)methyl]-4-chloro-2-methoxybenzamide
CID 62500246
2-methoxy-4-[[(5-methylfuran-2-carbonyl)amino]methyl]benzoic acid
CID 154805734

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 171854591) is 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)c2cn(Cc3cccc(Cl)c3)nc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is SEEBYNILIMLWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-18(12-25(24-13)11-15-4-3-5-16(22)8-15)20(26)23-10-14-6-7-17(21(27)28)19(9-14)29-2/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 413.86 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 171854591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).