2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine

C19H23N5 — CID 146039988

IUPAC2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
SMILESCn1ccnc1CN1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C19H23N5/c1-22-13-10-20-18(22)14-24-11-8-16-17(9-12-24)21-23(2)19(16)15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3
InChIKeyXVZBFCPSJGCFTK-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.42
Rot. Bonds3

About 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine

2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine (PubChem CID 146039988) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
PubChem CID146039988
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
SMILESCn1ccnc1CN1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C19H23N5/c1-22-13-10-20-18(22)14-24-11-8-16-17(9-12-24)21-23(2)19(16)15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3
InChIKeyXVZBFCPSJGCFTK-UHFFFAOYSA-N
XLogP2.42
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
CID 154565148
2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
CID 154566539
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
CID 146491613
N-methyl-5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 154570688
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 154565214
6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride
CID 154924033
5-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 56896959
1-[(1-methylimidazol-2-yl)methyl]-4-[2-(2-methylphenyl)ethyl]piperazine
CID 46984988
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 56778681
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine (CID 146039988) is 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The canonical SMILES for 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine is Cn1ccnc1CN1CCc2nn(C)c(-c3ccccc3)c2CC1.
What is the InChIKey of 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The InChIKey is XVZBFCPSJGCFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-22-13-10-20-18(22)14-24-11-8-16-17(9-12-24)21-23(2)19(16)15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3.
What are the key properties of 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine has a molecular weight of 321.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine is sourced from PubChem (CID 146039988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).