1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one

C20H25N5O — CID 135601417

IUPAC1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCc1cc2nc(-c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)[nH]c2cc1C
InChIInChI=1S/C20H25N5O/c1-11(2)7-18(26)25-6-5-14-17(10-25)23-24-19(14)20-21-15-8-12(3)13(4)9-16(15)22-20/h8-9,11H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyLNVGAHOPQOOSBF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.50
Rot. Bonds3

About 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one

1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one (PubChem CID 135601417) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
PubChem CID135601417
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCc1cc2nc(-c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)[nH]c2cc1C
InChIInChI=1S/C20H25N5O/c1-11(2)7-18(26)25-6-5-14-17(10-25)23-24-19(14)20-21-15-8-12(3)13(4)9-16(15)22-20/h8-9,11H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyLNVGAHOPQOOSBF-UHFFFAOYSA-N
XLogP3.50
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
CID 172857001
N-(2-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxamide
CID 135814964
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 135601442
7,7-dimethyl-5-propan-2-yl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 135526520
1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
CID 112536673
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 171441649
5,7,7-triethyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,6-dihydropyrrolo[2,3-f]benzimidazole
CID 141153503
2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
CID 158423442
1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
CID 135430875
N,N-diethyl-3-[6-(2-morpholin-4-ylethoxy)-1H-benzimidazol-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 135750802
1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 170244845
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylbutan-1-one
CID 130641997

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one (CID 135601417) is 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one is Cc1cc2nc(-c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)[nH]c2cc1C.
What is the InChIKey of 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The InChIKey is LNVGAHOPQOOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-11(2)7-18(26)25-6-5-14-17(10-25)23-24-19(14)20-21-15-8-12(3)13(4)9-16(15)22-20/h8-9,11H,5-7,10H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 135601417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).