2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide

C23H22N6O — CID 124593746

IUPAC2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(-n2cncn2)ccc1C(=O)Nc1cc([C@@H]2C[C@H]2C)nn1-c1ccccc1
InChIInChI=1S/C23H22N6O/c1-15-10-18(28-14-24-13-25-28)8-9-19(15)23(30)26-22-12-21(20-11-16(20)2)27-29(22)17-6-4-3-5-7-17/h3-10,12-14,16,20H,11H2,1-2H3,(H,26,30)/t16-,20-/m1/s1
InChIKeyGDYLMZNIZWXGPS-OXQOHEQNSA-N
MW398.47 g/mol
LogP4.14
Rot. Bonds5

About 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide

2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 124593746) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID124593746
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(-n2cncn2)ccc1C(=O)Nc1cc([C@@H]2C[C@H]2C)nn1-c1ccccc1
InChIInChI=1S/C23H22N6O/c1-15-10-18(28-14-24-13-25-28)8-9-19(15)23(30)26-22-12-21(20-11-16(20)2)27-29(22)17-6-4-3-5-7-17/h3-10,12-14,16,20H,11H2,1-2H3,(H,26,30)/t16-,20-/m1/s1
InChIKeyGDYLMZNIZWXGPS-OXQOHEQNSA-N
XLogP4.14
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(1S,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]thiadiazole-5-carboxamide
CID 124593195
6-imidazol-1-yl-N-[3-[(1R,2S)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]pyridine-3-carboxamide
CID 124593484
1-(3,5-dichlorophenyl)-3-[3-(2-methylcyclopropyl)-1-phenylpyrazol-5-yl]urea
CID 70789138
1-(4-bromophenyl)-3-[3-(2-methylcyclopropyl)-1-phenylpyrazol-5-yl]urea
CID 70789183
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 146088184
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
N-[(2-ethoxyphenyl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71873306
2,4-dimethyl-N'-[4-(1,2,4-triazol-1-yl)benzoyl]benzohydrazide
CID 24513990
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 97100545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide (CID 124593746) is 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide is Cc1cc(-n2cncn2)ccc1C(=O)Nc1cc([C@@H]2C[C@H]2C)nn1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is GDYLMZNIZWXGPS-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-10-18(28-14-24-13-25-28)8-9-19(15)23(30)26-22-12-21(20-11-16(20)2)27-29(22)17-6-4-3-5-7-17/h3-10,12-14,16,20H,11H2,1-2H3,(H,26,30)/t16-,20-/m1/s1.
What are the key properties of 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide?
2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 398.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(1R,2R)-2-methylcyclopropyl]-1-phenylpyrazol-5-yl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 124593746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).