2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

C21H22N4O2 — CID 125026993

IUPAC2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc([C@H]2CCCN2Cc2cnn(-c3ccccc3C(=O)O)c2)ccn1
InChIInChI=1S/C21H22N4O2/c1-15-11-17(8-9-22-15)19-7-4-10-24(19)13-16-12-23-25(14-16)20-6-3-2-5-18(20)21(26)27/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyZXSPRRZTYTXSSL-LJQANCHMSA-N
MW362.43 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 125026993) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
PubChem CID125026993
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc([C@H]2CCCN2Cc2cnn(-c3ccccc3C(=O)O)c2)ccn1
InChIInChI=1S/C21H22N4O2/c1-15-11-17(8-9-22-15)19-7-4-10-24(19)13-16-12-23-25(14-16)20-6-3-2-5-18(20)21(26)27/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyZXSPRRZTYTXSSL-LJQANCHMSA-N
XLogP3.61
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[(2S)-1-benzylpyrrolidin-2-yl]-2-methylpyridine
CID 124500070
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
CID 124939761
(2R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 91782065
2-methyl-4-[(2R)-1-propylpyrrolidin-2-yl]pyridine
CID 124500080
2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid
CID 127244995
2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
CID 18288296
2-methyl-4-(1-phenylpyrrolidin-2-yl)pyridine
CID 138975238
2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyridine
CID 95730792
2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124964684
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50951702
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
CID 110097516
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (CID 125026993) is 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is Cc1cc([C@H]2CCCN2Cc2cnn(-c3ccccc3C(=O)O)c2)ccn1.
What is the InChIKey of 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ZXSPRRZTYTXSSL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-11-17(8-9-22-15)19-7-4-10-24(19)13-16-12-23-25(14-16)20-6-3-2-5-18(20)21(26)27/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3,(H,26,27)/t19-/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 125026993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).