1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18FN3O3 — CID 120529333

IUPAC1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-n1ccc(C(=O)N2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C17H18FN3O3/c1-11-9-12(18)3-4-14(11)21-7-5-13(19-21)15(22)20-8-6-17(2,10-20)16(23)24/h3-5,7,9H,6,8,10H2,1-2H3,(H,23,24)
InChIKeyTZXBHWFQGWKCOJ-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.26
Rot. Bonds3

About 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529333) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529333
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-n1ccc(C(=O)N2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C17H18FN3O3/c1-11-9-12(18)3-4-14(11)21-7-5-13(19-21)15(22)20-8-6-17(2,10-20)16(23)24/h3-5,7,9H,6,8,10H2,1-2H3,(H,23,24)
InChIKeyTZXBHWFQGWKCOJ-UHFFFAOYSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149724
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415168
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
(3R)-4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 124620027
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257612
2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520694
N-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
CID 87073349
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 120804017
1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257197

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529333) is 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(F)ccc1-n1ccc(C(=O)N2CCC(C)(C(=O)O)C2)n1.
What is the InChIKey of 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TZXBHWFQGWKCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-9-12(18)3-4-14(11)21-7-5-13(19-21)15(22)20-8-6-17(2,10-20)16(23)24/h3-5,7,9H,6,8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).