[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate

C27H22FN3O3 — CID 46013400

IUPAC[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CC3)cc2)c(-c2ccccc2F)nn1-c1ccccc1
InChIInChI=1S/C27H22FN3O3/c1-17(32)34-27-24(18-13-15-20(16-14-18)29-26(33)19-11-12-19)25(22-9-5-6-10-23(22)28)30-31(27)21-7-3-2-4-8-21/h2-10,13-16,19H,11-12H2,1H3,(H,29,33)
InChIKeyXZWPHZXORFETGD-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.62
Rot. Bonds6

About [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate

[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate (PubChem CID 46013400) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
PubChem CID46013400
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CC3)cc2)c(-c2ccccc2F)nn1-c1ccccc1
InChIInChI=1S/C27H22FN3O3/c1-17(32)34-27-24(18-13-15-20(16-14-18)29-26(33)19-11-12-19)25(22-9-5-6-10-23(22)28)30-31(27)21-7-3-2-4-8-21/h2-10,13-16,19H,11-12H2,1H3,(H,29,33)
InChIKeyXZWPHZXORFETGD-UHFFFAOYSA-N
XLogP5.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.62
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-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
1-(3-Fluorophenyl)-4-[4-(2-methoxyacetamido)phenyl]-3-(propan-2-YL)-1H-pyrazol-5-YL acetate
CID 46013792

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate (CID 46013400) is [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)C3CC3)cc2)c(-c2ccccc2F)nn1-c1ccccc1.
What is the InChIKey of [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The InChIKey is XZWPHZXORFETGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-17(32)34-27-24(18-13-15-20(16-14-18)29-26(33)19-11-12-19)25(22-9-5-6-10-23(22)28)30-31(27)21-7-3-2-4-8-21/h2-10,13-16,19H,11-12H2,1H3,(H,29,33).
What are the key properties of [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
[4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate has a molecular weight of 455.49 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopropanecarbonylamino)phenyl]-3-(2-fluorophenyl)-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).