3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C17H18BrN5O — CID 89471108

IUPAC3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1
InChIKeyUZAKLCRWBWUWKM-ABAIWWIYSA-N
MW388.27 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471108) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID89471108
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1
InChIKeyUZAKLCRWBWUWKM-ABAIWWIYSA-N
XLogP3.74
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
tert-Butyl 4-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246
1-[4-(Cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538758
tert-Butyl 4-{3-[(3-bromophenyl)amino]-4-carbamoyl-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729380
1-[4-(Cyanomethyl)-1-(cyclopropylcarbonyl)piperidin-4-yl]-3-(phenylamino)-1H-pyrazole-4-carboxamide
CID 86729415
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462070
3-Anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89462078
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462212
1-[4-(Benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462241

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 89471108) is 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is UZAKLCRWBWUWKM-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1.
What are the key properties of 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 388.27 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).