2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C17H18ClN3O4 — CID 120549037

IUPAC2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN3O4/c18-12-4-1-5-13(9-12)21-7-6-14(20-21)16(22)19-15(17(23)24)11-3-2-8-25-10-11/h1,4-7,9,11,15H,2-3,8,10H2,(H,19,22)(H,23,24)
InChIKeyNRGHHZCTNJROAP-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.14
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120549037) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120549037
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN3O4/c18-12-4-1-5-13(9-12)21-7-6-14(20-21)16(22)19-15(17(23)24)11-3-2-8-25-10-11/h1,4-7,9,11,15H,2-3,8,10H2,(H,19,22)(H,23,24)
InChIKeyNRGHHZCTNJROAP-UHFFFAOYSA-N
XLogP2.14
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
1-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 94676392
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
4-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229443
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548176
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547587
(3R)-4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125153701
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
2-(oxan-3-yl)-2-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 120547632

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120549037) is 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is NRGHHZCTNJROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-12-4-1-5-13(9-12)21-7-6-14(20-21)16(22)19-15(17(23)24)11-3-2-8-25-10-11/h1,4-7,9,11,15H,2-3,8,10H2,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 363.80 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).