(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C20H22ClN3O3 — CID 120952735

IUPAC(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c2C2CC2)cc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-11-3-6-14(7-17(11)21)24-18(13-4-5-13)15(8-22-24)19(25)23-9-12(2)16(10-23)20(26)27/h3,6-8,12-13,16H,4-5,9-10H2,1-2H3,(H,26,27)/t12-,16-/m1/s1
InChIKeyDZELUSZMHGWKHP-MLGOLLRUSA-N
MW387.87 g/mol
LogP3.50
Rot. Bonds4

About (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952735) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952735
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c2C2CC2)cc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-11-3-6-14(7-17(11)21)24-18(13-4-5-13)15(8-22-24)19(25)23-9-12(2)16(10-23)20(26)27/h3,6-8,12-13,16H,4-5,9-10H2,1-2H3,(H,26,27)/t12-,16-/m1/s1
InChIKeyDZELUSZMHGWKHP-MLGOLLRUSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698115
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
CID 120656709
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402776
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
CID 119412250
1-[4-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802149
2-[4-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 38425533
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone
CID 71853509
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
CID 119172518
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372
1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119503054
(5-cyclopropyl-1-phenylpyrazol-4-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 51933899
N-(3-acetylphenyl)-1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carboxamide
CID 55604602

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952735) is (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(-n2ncc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c2C2CC2)cc1Cl.
What is the InChIKey of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DZELUSZMHGWKHP-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-11-3-6-14(7-17(11)21)24-18(13-4-5-13)15(8-22-24)19(25)23-9-12(2)16(10-23)20(26)27/h3,6-8,12-13,16H,4-5,9-10H2,1-2H3,(H,26,27)/t12-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).