1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18ClN3O3 — CID 119256786

IUPAC1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H18ClN3O3/c1-17(16(23)24)7-8-21(10-17)15(22)12-9-20(2)19-14(12)11-5-3-4-6-13(11)18/h3-6,9H,7-8,10H2,1-2H3,(H,23,24)
InChIKeyFZCVYKPPAGEUIJ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.68
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256786) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256786
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H18ClN3O3/c1-17(16(23)24)7-8-21(10-17)15(22)12-9-20(2)19-14(12)11-5-3-4-6-13(11)18/h3-6,9H,7-8,10H2,1-2H3,(H,23,24)
InChIKeyFZCVYKPPAGEUIJ-UHFFFAOYSA-N
XLogP2.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257
1-[5-(2-chlorophenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256069
[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620567
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952941
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
2-[4-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248246
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256456

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256786) is 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cn1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FZCVYKPPAGEUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-17(16(23)24)7-8-21(10-17)15(22)12-9-20(2)19-14(12)11-5-3-4-6-13(11)18/h3-6,9H,7-8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).