(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H19N3O3 — CID 120953540

IUPAC(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C17H19N3O3/c1-11-5-3-4-6-15(11)20-9-13(7-18-20)16(21)19-8-12(2)14(10-19)17(22)23/h3-7,9,12,14H,8,10H2,1-2H3,(H,22,23)/t12-,14-/m1/s1
InChIKeyWJWYDSYKHYNMHG-TZMCWYRMSA-N
MW313.36 g/mol
LogP1.97
Rot. Bonds3

About (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953540) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120953540
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C17H19N3O3/c1-11-5-3-4-6-15(11)20-9-13(7-18-20)16(21)19-8-12(2)14(10-19)17(22)23/h3-7,9,12,14H,8,10H2,1-2H3,(H,22,23)/t12-,14-/m1/s1
InChIKeyWJWYDSYKHYNMHG-TZMCWYRMSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 75469055
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120745668
[(3R)-3-aminopiperidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124593909
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(3-amino-4-methylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 103575963
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 99816977
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 120809839
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952162
2-cyclopropyl-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 138999558

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 120953540) is (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1-n1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cn1.
What is the InChIKey of (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WJWYDSYKHYNMHG-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-5-3-4-6-15(11)20-9-13(7-18-20)16(21)19-8-12(2)14(10-19)17(22)23/h3-7,9,12,14H,8,10H2,1-2H3,(H,22,23)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).