3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid

C25H28FN3O3 — CID 174697501

IUPAC3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid
SMILESCC1CCCN1CCCOc1ccc(-n2cc(C(=O)O)c(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H28FN3O3/c1-18-4-2-13-28(18)14-3-15-32-22-11-9-21(10-12-22)29-17-23(25(30)31)24(27-29)16-19-5-7-20(26)8-6-19/h5-12,17-18H,2-4,13-16H2,1H3,(H,30,31)
InChIKeyYYQABOOUSHAERV-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.55
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid

3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid (PubChem CID 174697501) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid
PubChem CID174697501
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid
SMILESCC1CCCN1CCCOc1ccc(-n2cc(C(=O)O)c(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H28FN3O3/c1-18-4-2-13-28(18)14-3-15-32-22-11-9-21(10-12-22)29-17-23(25(30)31)24(27-29)16-19-5-7-20(26)8-6-19/h5-12,17-18H,2-4,13-16H2,1H3,(H,30,31)
InChIKeyYYQABOOUSHAERV-UHFFFAOYSA-N
XLogP4.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid (CID 174697501) is 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid is CC1CCCN1CCCOc1ccc(-n2cc(C(=O)O)c(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is YYQABOOUSHAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-18-4-2-13-28(18)14-3-15-32-22-11-9-21(10-12-22)29-17-23(25(30)31)24(27-29)16-19-5-7-20(26)8-6-19/h5-12,17-18H,2-4,13-16H2,1H3,(H,30,31).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid?
3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174697501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).