2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide

C43H48N10O4 — CID 158194954

IUPAC2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
SMILESC.C.CN(C)C(=O)c1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1
InChIInChI=1S/C21H21N5O2.C20H19N5O2.2CH4/c1-25(2)21(27)14-10-11-15-16(12-14)23-20(22-15)18-19(28-4)17(24-26(18)3)13-8-6-5-7-9-13;1-24(2)20(27)13-9-10-14-15(11-13)22-19(21-14)17-18(26)16(23-25(17)3)12-7-5-4-6-8-12;;/h5-12H,1-4H3,(H,22,23);4-11,26H,1-3H3,(H,21,22);2*1H4
InChIKeyGAFPDFMEDASMJN-UHFFFAOYSA-N
MW768.92 g/mol
LogP7.65
Rot. Bonds7

About 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide

2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide (PubChem CID 158194954) has the molecular formula C43H48N10O4 and a molecular weight of 768.92 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
PubChem CID158194954
Molecular FormulaC43H48N10O4
Molecular Weight768.92 g/mol
Exact Mass768.39
IUPAC Name2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
SMILESC.C.CN(C)C(=O)c1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1
InChIInChI=1S/C21H21N5O2.C20H19N5O2.2CH4/c1-25(2)21(27)14-10-11-15-16(12-14)23-20(22-15)18-19(28-4)17(24-26(18)3)13-8-6-5-7-9-13;1-24(2)20(27)13-9-10-14-15(11-13)22-19(21-14)17-18(26)16(23-25(17)3)12-7-5-4-6-8-12;;/h5-12H,1-4H3,(H,22,23);4-11,26H,1-3H3,(H,21,22);2*1H4
InChIKeyGAFPDFMEDASMJN-UHFFFAOYSA-N
XLogP7.65
TPSA163.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988800
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-bis[bis(phosphanyl)phosphanyl]phosphanylphosphane;5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol;6-isocyano-2-[4-methoxy-2-methyl-5-(4-phenylphenyl)pyrazol-3-yl]-1H-benzimidazole;methane
CID 158430213
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
CID 135988871
6-ethoxy-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole
CID 135988746
methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
CID 135988697
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348
3-(1H-benzimidazol-2-yl)-N,N-dimethylbenzamide
CID 168555256
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 136988244
[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate
CID 135988709
N,1-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)-3-phenylpyrazole-5-carboxamide
CID 166339220

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide (CID 158194954) is 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide is C.C.CN(C)C(=O)c1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1.
What is the InChIKey of 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide?
The InChIKey is GAFPDFMEDASMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.C20H19N5O2.2CH4/c1-25(2)21(27)14-10-11-15-16(12-14)23-20(22-15)18-19(28-4)17(24-26(18)3)13-8-6-5-7-9-13;1-24(2)20(27)13-9-10-14-15(11-13)22-19(21-14)17-18(26)16(23-25(17)3)12-7-5-4-6-8-12;;/h5-12H,1-4H3,(H,22,23);4-11,26H,1-3H3,(H,21,22);2*1H4.
What are the key properties of 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide?
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide has a molecular weight of 768.92 g/mol, XLogP of 7.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).