phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate

C22H16ClFN4O2 — CID 42684862

IUPACphenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
SMILESNc1c(NC(=O)Oc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN4O2/c23-15-8-6-14(7-9-15)19-20(26-22(29)30-18-4-2-1-3-5-18)21(25)28(27-19)17-12-10-16(24)11-13-17/h1-13H,25H2,(H,26,29)
InChIKeyKXMYGYQBWPUUIW-UHFFFAOYSA-N
MW422.85 g/mol
LogP5.52
Rot. Bonds4

About phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate

phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate (PubChem CID 42684862) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
PubChem CID42684862
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Namephenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
SMILESNc1c(NC(=O)Oc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN4O2/c23-15-8-6-14(7-9-15)19-20(26-22(29)30-18-4-2-1-3-5-18)21(25)28(27-19)17-12-10-16(24)11-13-17/h1-13H,25H2,(H,26,29)
InChIKeyKXMYGYQBWPUUIW-UHFFFAOYSA-N
XLogP5.52
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl N-[5-amino-3-(4-chlorophenyl)-1-(2,5-difluorophenyl)pyrazol-4-yl]carbamate
CID 42684864
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685093
1-[5-amino-1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3-cyclopropylurea
CID 42684964
3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
CID 42685189
1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42685008
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685232
phenyl N-(2,6-difluorophenyl)carbamate
CID 60631299
5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 14531295
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate?
The IUPAC name of phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate (CID 42684862) is phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate?
The canonical SMILES for phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate is Nc1c(NC(=O)Oc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate?
The InChIKey is KXMYGYQBWPUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c23-15-8-6-14(7-9-15)19-20(26-22(29)30-18-4-2-1-3-5-18)21(25)28(27-19)17-12-10-16(24)11-13-17/h1-13H,25H2,(H,26,29).
What are the key properties of phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate?
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate has a molecular weight of 422.85 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 42684862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).