1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid

C15H17N3O3 — CID 19470518

IUPAC1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(NC(=O)CCn2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(11(10)2)16-14(19)7-9-18-8-6-13(17-18)15(20)21/h3-6,8H,7,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyKWPAUHIPTNUPQP-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470518) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470518
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(NC(=O)CCn2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(11(10)2)16-14(19)7-9-18-8-6-13(17-18)15(20)21/h3-6,8H,7,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyKWPAUHIPTNUPQP-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 44823997
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-3-imidazol-1-ylpropanamide
CID 46339273
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470570
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470718
1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470831
1-[3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470768
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470518) is 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cccc(NC(=O)CCn2ccc(C(=O)O)n2)c1C.
What is the InChIKey of 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is KWPAUHIPTNUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-4-3-5-12(11(10)2)16-14(19)7-9-18-8-6-13(17-18)15(20)21/h3-6,8H,7,9H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).