4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C25H28N6O — CID 31862742

IUPAC4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c12
InChIInChI=1S/C25H28N6O/c1-17-23-21(14-22(20-8-9-20)27-24(23)29(2)28-17)25(32)31-11-3-10-30(12-13-31)16-19-6-4-18(15-26)5-7-19/h4-7,14,20H,3,8-13,16H2,1-2H3
InChIKeyWNHNVYXUWKZTJX-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.37
Rot. Bonds4

About 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31862742) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31862742
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c12
InChIInChI=1S/C25H28N6O/c1-17-23-21(14-22(20-8-9-20)27-24(23)29(2)28-17)25(32)31-11-3-10-30(12-13-31)16-19-6-4-18(15-26)5-7-19/h4-7,14,20H,3,8-13,16H2,1-2H3
InChIKeyWNHNVYXUWKZTJX-UHFFFAOYSA-N
XLogP3.37
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 39891388
1-(azepan-1-yl)-2-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 35612520
1-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 34840370
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 60510310
2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 60620608
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35337435
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 19590119
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55956354
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78884160

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31862742) is 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c12.
What is the InChIKey of 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WNHNVYXUWKZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-17-23-21(14-22(20-8-9-20)27-24(23)29(2)28-17)25(32)31-11-3-10-30(12-13-31)16-19-6-4-18(15-26)5-7-19/h4-7,14,20H,3,8-13,16H2,1-2H3.
What are the key properties of 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31862742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).