3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid

C21H21N3O2 — CID 56744798

IUPAC3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(CN3CCCC3)c2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c25-21(26)19-15-24(22-20(19)17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-23-11-4-5-12-23/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26)
InChIKeyIQPHGAGSGDUKKG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.83
Rot. Bonds5

About 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid

3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 56744798) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID56744798
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(CN3CCCC3)c2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c25-21(26)19-15-24(22-20(19)17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-23-11-4-5-12-23/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26)
InChIKeyIQPHGAGSGDUKKG-UHFFFAOYSA-N
XLogP3.83
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226122
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281327
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281399
(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46691936
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281350
1,3-diphenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19281381

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid (CID 56744798) is 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(CN3CCCC3)c2)nc1-c1ccccc1.
What is the InChIKey of 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is IQPHGAGSGDUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26)19-15-24(22-20(19)17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-23-11-4-5-12-23/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26).
What are the key properties of 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid?
3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56744798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).