5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid

C28H30FN3O3 — CID 126754491

IUPAC5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyILYPAKWDDIPWBD-HXUWFJFHSA-N
MW475.56 g/mol
LogP6.05
Rot. Bonds7

About 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754491) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID126754491
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyILYPAKWDDIPWBD-HXUWFJFHSA-N
XLogP6.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-[3-[2-fluoro-3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754339
[2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone
CID 129025406
1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 160988056
5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
CID 126753983
1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 126754599
methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
CID 126754128
5-cyclopropyl-1-[3-[3-(2-propylpiperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 126749382
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
CID 126754407
5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754460
methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate
CID 129025133
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025489

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754491) is 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid is CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F.
What is the InChIKey of 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ILYPAKWDDIPWBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1.
What are the key properties of 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).