2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid

C18H22ClN3O3 — CID 119253710

IUPAC2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C18H22ClN3O3/c1-12(2)7-14(18(24)25)8-20-17(23)15-9-21-22(11-15)10-13-5-3-4-6-16(13)19/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQWIGKNRLFQDXEH-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.06
Rot. Bonds8

About 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid

2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 119253710) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
PubChem CID119253710
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C18H22ClN3O3/c1-12(2)7-14(18(24)25)8-20-17(23)15-9-21-22(11-15)10-13-5-3-4-6-16(13)19/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQWIGKNRLFQDXEH-UHFFFAOYSA-N
XLogP3.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chlorophenyl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19502955
1-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51272109
2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242645
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253058
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 51647994
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
1-[(2-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 39684663
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 38759533

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid (CID 119253710) is 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is QWIGKNRLFQDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12(2)7-14(18(24)25)8-20-17(23)15-9-21-22(11-15)10-13-5-3-4-6-16(13)19/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 363.85 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).