1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one

C21H25N5O — CID 154565214

IUPAC1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1)n1cccn1
InChIInChI=1S/C21H25N5O/c1-3-19(26-13-7-12-22-26)21(27)25-14-10-17-18(11-15-25)23-24(2)20(17)16-8-5-4-6-9-16/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3
InChIKeyNFBIAJSGFOFFOC-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.86
Rot. Bonds4

About 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one (PubChem CID 154565214) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
PubChem CID154565214
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1)n1cccn1
InChIInChI=1S/C21H25N5O/c1-3-19(26-13-7-12-22-26)21(27)25-14-10-17-18(11-15-25)23-24(2)20(17)16-8-5-4-6-9-16/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3
InChIKeyNFBIAJSGFOFFOC-UHFFFAOYSA-N
XLogP2.86
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
CID 146046597
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
1-methyl-5-[(2S)-2-pyrazol-1-ylbutanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 125162188
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
4-phenyl-1-[(2R)-2-pyrazol-1-ylbutanoyl]piperidine-4-carbonitrile
CID 97140404
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180
ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
CID 154571625
2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
CID 146039988

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one (CID 154565214) is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1)n1cccn1.
What is the InChIKey of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The InChIKey is NFBIAJSGFOFFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-19(26-13-7-12-22-26)21(27)25-14-10-17-18(11-15-25)23-24(2)20(17)16-8-5-4-6-9-16/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3.
What are the key properties of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one?
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one has a molecular weight of 363.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 154565214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).