1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C19H25N5O — CID 146043897

IUPAC1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCc2[nH]nc(C3CC3)c2CC1)Cc1ccncc1
InChIInChI=1S/C19H25N5O/c1-23(12-14-4-8-20-9-5-14)13-18(25)24-10-6-16-17(7-11-24)21-22-19(16)15-2-3-15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,21,22)
InChIKeyYMVZYQWQWMMIAB-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.74
Rot. Bonds5

About 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 146043897) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID146043897
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCc2[nH]nc(C3CC3)c2CC1)Cc1ccncc1
InChIInChI=1S/C19H25N5O/c1-23(12-14-4-8-20-9-5-14)13-18(25)24-10-6-16-17(7-11-24)21-22-19(16)15-2-3-15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,21,22)
InChIKeyYMVZYQWQWMMIAB-UHFFFAOYSA-N
XLogP1.74
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 137340836
4-[1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135898022
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
cyclopropyl-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571091
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 86286733
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739
1-[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]piperidin-4-one
CID 60912714
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 138386665
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 164691194
2-tert-butyl-1'-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155492452
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 95891885

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 146043897) is 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1CCc2[nH]nc(C3CC3)c2CC1)Cc1ccncc1.
What is the InChIKey of 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is YMVZYQWQWMMIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-23(12-14-4-8-20-9-5-14)13-18(25)24-10-6-16-17(7-11-24)21-22-19(16)15-2-3-15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,21,22).
What are the key properties of 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 339.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 146043897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).