(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C22H25N5O — CID 154565918

IUPAC(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1n[nH]c3c1CCCC3)CC2
InChIInChI=1S/C22H25N5O/c1-26-19-12-14-27(22(28)21-16-9-5-6-10-18(16)23-24-21)13-11-17(19)20(25-26)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24)
InChIKeyYEXVXHSWRGLJRH-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.93
Rot. Bonds2

About (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 154565918) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID154565918
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1n[nH]c3c1CCCC3)CC2
InChIInChI=1S/C22H25N5O/c1-26-19-12-14-27(22(28)21-16-9-5-6-10-18(16)23-24-21)13-11-17(19)20(25-26)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24)
InChIKeyYEXVXHSWRGLJRH-UHFFFAOYSA-N
XLogP2.93
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
CID 154566533
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042703
(5,6-dimethyl-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146038173
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 154565918) is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1n[nH]c3c1CCCC3)CC2.
What is the InChIKey of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is YEXVXHSWRGLJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-26-19-12-14-27(22(28)21-16-9-5-6-10-18(16)23-24-21)13-11-17(19)20(25-26)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24).
What are the key properties of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 375.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 154565918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).