5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C17H20ClN3O3 — CID 2813983

IUPAC5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C17H20ClN3O3/c1-17(2,10-16(23)24)9-15(22)19-14-8-13(20-21(14)3)11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyZTTZBWMFYNGJFG-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.57
Rot. Bonds6

About 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2813983) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2813983
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C17H20ClN3O3/c1-17(2,10-16(23)24)9-15(22)19-14-8-13(20-21(14)3)11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyZTTZBWMFYNGJFG-UHFFFAOYSA-N
XLogP3.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-5-[(1-methyl-1H-indazol-3-yl)amino]-5-oxopentanoic acid
CID 2809794
5-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)amino]-5-oxo-3-phenylpentanoic acid
CID 2812804
3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid
CID 2814387
5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]-5-oxopentanoic acid
CID 2815262
2-[(2-{[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)sulfanyl]acetic acid
CID 2813981
5-{[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]amino}-5-oxopentanoic acid
CID 2813984
N-[1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-5-yl]acetamide
CID 2267427
3-(4-chlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)propanamide
CID 35532133
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide
CID 56676354
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-5-piperidin-1-ylpentanamide
CID 57523354
5-[(2,5-Dimethylpyrazol-3-yl)amino]-5-oxo-3-phenylpentanoic acid
CID 2812978
N-(3-(tert-butyl)-1-(2-hydroxyethyl)-1H-pyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 49677487

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 2813983) is 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZTTZBWMFYNGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-17(2,10-16(23)24)9-15(22)19-14-8-13(20-21(14)3)11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 349.82 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2813983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).