5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide

C23H30N6O2 — CID 166327512

IUPAC5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H](Cn1cc(C2(O)CCCCC2)nn1)NC(=O)c1cnn(C)c1Cc1ccccc1
InChIInChI=1S/C23H30N6O2/c1-17(15-29-16-21(26-27-29)23(31)11-7-4-8-12-23)25-22(30)19-14-24-28(2)20(19)13-18-9-5-3-6-10-18/h3,5-6,9-10,14,16-17,31H,4,7-8,11-13,15H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyRBFBGDKNVWJNKW-KRWDZBQOSA-N
MW422.53 g/mol
LogP2.57
Rot. Bonds7

About 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide

5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 166327512) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID166327512
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H](Cn1cc(C2(O)CCCCC2)nn1)NC(=O)c1cnn(C)c1Cc1ccccc1
InChIInChI=1S/C23H30N6O2/c1-17(15-29-16-21(26-27-29)23(31)11-7-4-8-12-23)25-22(30)19-14-24-28(2)20(19)13-18-9-5-3-6-10-18/h3,5-6,9-10,14,16-17,31H,4,7-8,11-13,15H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyRBFBGDKNVWJNKW-KRWDZBQOSA-N
XLogP2.57
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 166281887
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CID 100674495
N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166216619
5-benzyl-N-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 166237556
5-benzyl-1-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 166233647
5-benzyl-1-methyl-N-[1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 166324368
5-benzyl-N-[4-fluoro-3-[1-[(2S)-1-hydroxypropan-2-yl]triazol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 167870588
2-[4-(1-hydroxycyclobutyl)triazol-1-yl]-N-phenylethanesulfonamide
CID 146144482
2-[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]quinoline-4-carboxamide
CID 167973640
1-methyl-4-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrazole-5-carboxylic acid
CID 19496461
1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide
CID 25281033
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide (CID 166327512) is 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide is C[C@@H](Cn1cc(C2(O)CCCCC2)nn1)NC(=O)c1cnn(C)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RBFBGDKNVWJNKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-17(15-29-16-21(26-27-29)23(31)11-7-4-8-12-23)25-22(30)19-14-24-28(2)20(19)13-18-9-5-3-6-10-18/h3,5-6,9-10,14,16-17,31H,4,7-8,11-13,15H2,1-2H3,(H,25,30)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide?
5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166327512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).