4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile

C17H20N6O2 — CID 70724201

IUPAC4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(NCc2cc3n(n2)CCCN(C(C)=O)C3)c1C#N
InChIInChI=1S/C17H20N6O2/c1-12(24)22-6-3-7-23-14(11-22)8-13(21-23)10-20-16-4-5-19-17(25-2)15(16)9-18/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyCPXTWZXVBKIIGL-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.52
Rot. Bonds4

About 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile

4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile (PubChem CID 70724201) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
PubChem CID70724201
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(NCc2cc3n(n2)CCCN(C(C)=O)C3)c1C#N
InChIInChI=1S/C17H20N6O2/c1-12(24)22-6-3-7-23-14(11-22)8-13(21-23)10-20-16-4-5-19-17(25-2)15(16)9-18/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyCPXTWZXVBKIIGL-UHFFFAOYSA-N
XLogP1.52
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
CID 70780804
1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70731331
1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70740937
1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70741977
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
1-[2-[[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70744823
4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid
CID 146138133
4-[2-[(R)-cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxypyridine-3-carbonitrile
CID 124680038
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 70765027
2-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70764268
1-[6-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methylamino]-3-pyridinyl]ethanone
CID 70720851

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile (CID 70724201) is 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile is COc1nccc(NCc2cc3n(n2)CCCN(C(C)=O)C3)c1C#N.
What is the InChIKey of 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile?
The InChIKey is CPXTWZXVBKIIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12(24)22-6-3-7-23-14(11-22)8-13(21-23)10-20-16-4-5-19-17(25-2)15(16)9-18/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile?
4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 70724201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).