methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate

C21H20N6O4 — CID 135988697

IUPACmethyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2nn(C)c(-c3nc4ccc(C(N)=O)cc4[nH]3)c2O)cc1
InChIInChI=1S/C21H20N6O4/c1-27-17(20-24-14-8-7-13(19(22)29)9-15(14)25-20)18(28)16(26-27)12-5-3-11(4-6-12)10-23-21(30)31-2/h3-9,28H,10H2,1-2H3,(H2,22,29)(H,23,30)(H,24,25)
InChIKeyXXMRMTYYWKPGCF-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.29
Rot. Bonds5

About methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate

methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate (PubChem CID 135988697) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
PubChem CID135988697
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Namemethyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2nn(C)c(-c3nc4ccc(C(N)=O)cc4[nH]3)c2O)cc1
InChIInChI=1S/C21H20N6O4/c1-27-17(20-24-14-8-7-13(19(22)29)9-15(14)25-20)18(28)16(26-27)12-5-3-11(4-6-12)10-23-21(30)31-2/h3-9,28H,10H2,1-2H3,(H2,22,29)(H,23,30)(H,24,25)
InChIKeyXXMRMTYYWKPGCF-UHFFFAOYSA-N
XLogP2.29
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 136988244
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988800
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-phenylpyrazol-4-ol;2-[5-[4-(benzenesulfonylmethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide;2-[5-[4-[(ethylcarbamoylamino)methyl]phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide;2-[4-hydroxy-5-[4-(methanesulfonamidomethyl)phenyl]-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide;2-[4-hydroxy-2-methyl-5-[4-(triazol-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide;methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate;1-methyl-3-phenyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 161057397
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
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
CID 136988228
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
CID 135988871
2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 143898597
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
CID 158133695
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate (CID 135988697) is methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(-c2nn(C)c(-c3nc4ccc(C(N)=O)cc4[nH]3)c2O)cc1.
What is the InChIKey of methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is XXMRMTYYWKPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-27-17(20-24-14-8-7-13(19(22)29)9-15(14)25-20)18(28)16(26-27)12-5-3-11(4-6-12)10-23-21(30)31-2/h3-9,28H,10H2,1-2H3,(H2,22,29)(H,23,30)(H,24,25).
What are the key properties of methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate?
methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 420.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 135988697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).