2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

C20H22BrN5 — CID 98766595

IUPAC2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESC[C@H]1[C@H](C)CCC[C@@H]1Nc1c(-c2ccc(Br)cc2)nc2c(C#N)c[nH]n12
InChIInChI=1S/C20H22BrN5/c1-12-4-3-5-17(13(12)2)24-20-18(14-6-8-16(21)9-7-14)25-19-15(10-22)11-23-26(19)20/h6-9,11-13,17,23-24H,3-5H2,1-2H3/t12-,13+,17+/m1/s1
InChIKeyFPRHPTBHUFLGRV-IGCXYCKISA-N
MW412.34 g/mol
LogP5.20
Rot. Bonds3

About 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (PubChem CID 98766595) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
PubChem CID98766595
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESC[C@H]1[C@H](C)CCC[C@@H]1Nc1c(-c2ccc(Br)cc2)nc2c(C#N)c[nH]n12
InChIInChI=1S/C20H22BrN5/c1-12-4-3-5-17(13(12)2)24-20-18(14-6-8-16(21)9-7-14)25-19-15(10-22)11-23-26(19)20/h6-9,11-13,17,23-24H,3-5H2,1-2H3/t12-,13+,17+/m1/s1
InChIKeyFPRHPTBHUFLGRV-IGCXYCKISA-N
XLogP5.20
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethylcyclohexyl)amino]-2-(3-methoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
CID 22510371
3-(cyclopentylamino)-2-(3-methylphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
CID 22510239
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
2-(4-chlorophenyl)-3-(2,4-dimethylanilino)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
CID 67284251
5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 61295781
2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile
CID 63885038
methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate
CID 67284900
methyl 4-[(7-cyano-2-phenyl-5H-imidazo[1,2-b]pyrazol-3-yl)amino]benzoate
CID 67285242
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
4-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 43079582
6-bromo-N-(2,3-dimethylcyclohexyl)naphthalen-2-amine
CID 81260243

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (CID 98766595) is 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is C[C@H]1[C@H](C)CCC[C@@H]1Nc1c(-c2ccc(Br)cc2)nc2c(C#N)c[nH]n12.
What is the InChIKey of 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The InChIKey is FPRHPTBHUFLGRV-IGCXYCKISA-N. The full InChI is InChI=1S/C20H22BrN5/c1-12-4-3-5-17(13(12)2)24-20-18(14-6-8-16(21)9-7-14)25-19-15(10-22)11-23-26(19)20/h6-9,11-13,17,23-24H,3-5H2,1-2H3/t12-,13+,17+/m1/s1.
What are the key properties of 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile has a molecular weight of 412.34 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is sourced from PubChem (CID 98766595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).