1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C27H28FN3O3 — CID 126754599

IUPAC1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCN(CC1CCCC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C27H28FN3O3/c1-30(16-17-6-2-3-7-17)26(32)22-11-5-10-21(24(22)28)19-8-4-9-20(14-19)31-25(18-12-13-18)23(15-29-31)27(33)34/h4-5,8-11,14-15,17-18H,2-3,6-7,12-13,16H2,1H3,(H,33,34)
InChIKeyFZDZENDSUFGOOH-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.52
Rot. Bonds7

About 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 126754599) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID126754599
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCN(CC1CCCC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C27H28FN3O3/c1-30(16-17-6-2-3-7-17)26(32)22-11-5-10-21(24(22)28)19-8-4-9-20(14-19)31-25(18-12-13-18)23(15-29-31)27(33)34/h4-5,8-11,14-15,17-18H,2-3,6-7,12-13,16H2,1H3,(H,33,34)
InChIKeyFZDZENDSUFGOOH-UHFFFAOYSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
CID 126753983
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
CID 126754407
5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
5-cyclopropyl-1-[3-[2-fluoro-3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754339
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754211
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 139351731
5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754460
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
CID 126754128
1-[3-[3-(azepane-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754692

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 126754599) is 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is CN(CC1CCCC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F.
What is the InChIKey of 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is FZDZENDSUFGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-30(16-17-6-2-3-7-17)26(32)22-11-5-10-21(24(22)28)19-8-4-9-20(14-19)31-25(18-12-13-18)23(15-29-31)27(33)34/h4-5,8-11,14-15,17-18H,2-3,6-7,12-13,16H2,1H3,(H,33,34).
What are the key properties of 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 126754599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).