1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate

C25H22FN3O2 — CID 141384397

IUPAC1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2/c1-17(18-12-14-22(26)15-13-18)31-25(30)28-24-23(16-27-29(24)2)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,28,30)
InChIKeyRCAXHRCJZUNRGI-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.20
Rot. Bonds5

About 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate

1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate (PubChem CID 141384397) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
PubChem CID141384397
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2/c1-17(18-12-14-22(26)15-13-18)31-25(30)28-24-23(16-27-29(24)2)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,28,30)
InChIKeyRCAXHRCJZUNRGI-UHFFFAOYSA-N
XLogP6.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate (CID 141384397) is 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is RCAXHRCJZUNRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-17(18-12-14-22(26)15-13-18)31-25(30)28-24-23(16-27-29(24)2)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,28,30).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 415.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 141384397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).