5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile

C23H23BrN4O — CID 129247796

IUPAC5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(OCc3ccccc3)CC2)c1N
InChIInChI=1S/C23H23BrN4O/c24-18-8-6-17(7-9-18)22-21(14-25)23(26)28(27-22)19-10-12-20(13-11-19)29-15-16-4-2-1-3-5-16/h1-9,19-20H,10-13,15,26H2
InChIKeyXAQIQKMNNVTTHT-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.47
Rot. Bonds5

About 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile (PubChem CID 129247796) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile
PubChem CID129247796
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC Name5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(OCc3ccccc3)CC2)c1N
InChIInChI=1S/C23H23BrN4O/c24-18-8-6-17(7-9-18)22-21(14-25)23(26)28(27-22)19-10-12-20(13-11-19)29-15-16-4-2-1-3-5-16/h1-9,19-20H,10-13,15,26H2
InChIKeyXAQIQKMNNVTTHT-UHFFFAOYSA-N
XLogP5.47
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075618
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075692
5-Amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
CID 129247815
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
CID 129247898
5-Amino-3-(4-bromophenyl)-1-[2-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonitrile
CID 129247925
5-Amino-3-(4-bromophenyl)-1-(3-fluorooxan-4-yl)pyrazole-4-carbonitrile
CID 129248087
5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
CID 129248131
5-Amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
CID 129248248
5-Amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
CID 137356360
5-Amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075611
5-Amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile
CID 126697535
5-Amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile
CID 129247861

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile (CID 129247796) is 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(OCc3ccccc3)CC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile?
The InChIKey is XAQIQKMNNVTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c24-18-8-6-17(7-9-18)22-21(14-25)23(26)28(27-22)19-10-12-20(13-11-19)29-15-16-4-2-1-3-5-16/h1-9,19-20H,10-13,15,26H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile has a molecular weight of 451.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).