2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid

C19H23N3O3 — CID 95709553

IUPAC2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESCCCn1ncc(C(=O)N2CC[C@@H](c3ccccc3C(=O)O)C2)c1C
InChIInChI=1S/C19H23N3O3/c1-3-9-22-13(2)17(11-20-22)18(23)21-10-8-14(12-21)15-6-4-5-7-16(15)19(24)25/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyGXYWXPAACOLVOL-CQSZACIVSA-N
MW341.41 g/mol
LogP2.93
Rot. Bonds5

About 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95709553) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95709553
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESCCCn1ncc(C(=O)N2CC[C@@H](c3ccccc3C(=O)O)C2)c1C
InChIInChI=1S/C19H23N3O3/c1-3-9-22-13(2)17(11-20-22)18(23)21-10-8-14(12-21)15-6-4-5-7-16(15)19(24)25/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyGXYWXPAACOLVOL-CQSZACIVSA-N
XLogP2.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1-propylpyrazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 72886272
(5-methyl-1-propylpyrazol-4-yl)-[3-(propoxymethyl)pyrrolidin-1-yl]methanone
CID 72881839
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
[4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 97133362
(1-benzyl-5-methylpyrazol-4-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023082
(2R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
CID 97274134
(3,5-dimethyl-1-propylpyrazol-4-yl)-[(3R)-3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 97099034
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
(5-methyl-1-propylpyrazol-4-yl)-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 72866375

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid (CID 95709553) is 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid is CCCn1ncc(C(=O)N2CC[C@@H](c3ccccc3C(=O)O)C2)c1C.
What is the InChIKey of 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is GXYWXPAACOLVOL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-9-22-13(2)17(11-20-22)18(23)21-10-8-14(12-21)15-6-4-5-7-16(15)19(24)25/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95709553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).