5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol

C21H22N6O — CID 136988228

IUPAC5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
SMILESC=C(C)Nc1ccc(-c2nn(C)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C21H22N6O/c1-12(2)23-15-7-5-14(6-8-15)18-20(28)19(27(3)26-18)21-24-16-9-4-13(11-22)10-17(16)25-21/h4-10,23,28H,1,11,22H2,2-3H3,(H,24,25)
InChIKeyGMSVSOOOZWYUJB-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.74
Rot. Bonds5

About 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol (PubChem CID 136988228) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol.

Molecular Properties

Compound Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
PubChem CID136988228
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
SMILESC=C(C)Nc1ccc(-c2nn(C)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C21H22N6O/c1-12(2)23-15-7-5-14(6-8-15)18-20(28)19(27(3)26-18)21-24-16-9-4-13(11-22)10-17(16)25-21/h4-10,23,28H,1,11,22H2,2-3H3,(H,24,25)
InChIKeyGMSVSOOOZWYUJB-UHFFFAOYSA-N
XLogP3.74
TPSA104.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
CID 135988697
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 136988244
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
1-methyl-3-(4-propylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988674
2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988800
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
CID 135988871
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
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
[2-(3-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004545
3-[4-(3-ethylphenyl)phenyl]-1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988788

Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol?
The IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol (CID 136988228) is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol.
What is the SMILES notation for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol?
The canonical SMILES for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol is C=C(C)Nc1ccc(-c2nn(C)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1.
What is the InChIKey of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol?
The InChIKey is GMSVSOOOZWYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-12(2)23-15-7-5-14(6-8-15)18-20(28)19(27(3)26-18)21-24-16-9-4-13(11-22)10-17(16)25-21/h4-10,23,28H,1,11,22H2,2-3H3,(H,24,25).
What are the key properties of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol?
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol has a molecular weight of 374.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol is sourced from PubChem (CID 136988228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).