[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

C30H28FN3O3 — CID 42838367

IUPAC[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(-c2cccc(C)c2)nn1-c1cccc(F)c1
InChIInChI=1S/C30H28FN3O3/c1-19-7-5-10-23(17-19)28-27(21-13-15-25(16-14-21)32-29(36)22-8-3-4-9-22)30(37-20(2)35)34(33-28)26-12-6-11-24(31)18-26/h5-7,10-18,22H,3-4,8-9H2,1-2H3,(H,32,36)
InChIKeySXQAKQAJLFMFSK-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.71
Rot. Bonds6

About [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838367) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID42838367
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(-c2cccc(C)c2)nn1-c1cccc(F)c1
InChIInChI=1S/C30H28FN3O3/c1-19-7-5-10-23(17-19)28-27(21-13-15-25(16-14-21)32-29(36)22-8-3-4-9-22)30(37-20(2)35)34(33-28)26-12-6-11-24(31)18-26/h5-7,10-18,22H,3-4,8-9H2,1-2H3,(H,32,36)
InChIKeySXQAKQAJLFMFSK-UHFFFAOYSA-N
XLogP6.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-Dimethoxyphenyl)-4-(4-acetamidophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-YL acetate
CID 46013595
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-phenylbutanoate
CID 11966067
4-(4-Acetamidophenyl)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-5-YL acetate
CID 46013269
3-(3-Fluorophenyl)-1-phenyl-4-[4-(thiophene-2-amido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013462
1-(4-Fluorophenyl)-3-(4-methylphenyl)-4-(4-propanamidophenyl)-1H-pyrazol-5-YL acetate
CID 46013535
1,3-Bis(4-fluorophenyl)-4-[4-(3-methylbutanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013731
4-(4-Acetamidophenyl)-1-(3-fluorophenyl)-3-(propan-2-YL)-1H-pyrazol-5-YL acetate
CID 46013788
4-(4-Acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-YL acetate
CID 46013851
4-(4-Cyclopropaneamidophenyl)-3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013400
4-(4-Benzamidophenyl)-3-(3-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013463
1,3-Bis(4-fluorophenyl)-4-[4-(2-methylpropanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013728
1,3-Bis(4-fluorophenyl)-4-(4-propanamidophenyl)-1H-pyrazol-5-YL acetate
CID 46013732

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (CID 42838367) is [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(-c2cccc(C)c2)nn1-c1cccc(F)c1.
What is the InChIKey of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is SXQAKQAJLFMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-19-7-5-10-23(17-19)28-27(21-13-15-25(16-14-21)32-29(36)22-8-3-4-9-22)30(37-20(2)35)34(33-28)26-12-6-11-24(31)18-26/h5-7,10-18,22H,3-4,8-9H2,1-2H3,(H,32,36).
What are the key properties of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 497.57 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).