4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C17H19N3O3 — CID 95889323

IUPAC4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CC[C@@H](Cc3ccc(C(=O)O)cc3)C2)n[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-15(19-18-11)16(21)20-7-6-13(10-20)9-12-2-4-14(5-3-12)17(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19)(H,22,23)/t13-/m0/s1
InChIKeyCWIDTHYIBYMMNC-ZDUSSCGKSA-N
MW313.36 g/mol
LogP2.12
Rot. Bonds4

About 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95889323) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95889323
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CC[C@@H](Cc3ccc(C(=O)O)cc3)C2)n[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-15(19-18-11)16(21)20-7-6-13(10-20)9-12-2-4-14(5-3-12)17(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19)(H,22,23)/t13-/m0/s1
InChIKeyCWIDTHYIBYMMNC-ZDUSSCGKSA-N
XLogP2.12
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95889323) is 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is Cc1cc(C(=O)N2CC[C@@H](Cc3ccc(C(=O)O)cc3)C2)n[nH]1.
What is the InChIKey of 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is CWIDTHYIBYMMNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-8-15(19-18-11)16(21)20-7-6-13(10-20)9-12-2-4-14(5-3-12)17(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19)(H,22,23)/t13-/m0/s1.
What are the key properties of 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95889323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).