(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

C21H19ClFN3O — CID 146039608

IUPAC(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1c(F)cccc1Cl)CC2
InChIInChI=1S/C21H19ClFN3O/c1-25-18-11-13-26(21(27)19-16(22)8-5-9-17(19)23)12-10-15(18)20(24-25)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeySZYLVVFVPCQHNF-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.12
Rot. Bonds2

About (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 146039608) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID146039608
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1c(F)cccc1Cl)CC2
InChIInChI=1S/C21H19ClFN3O/c1-25-18-11-13-26(21(27)19-16(22)8-5-9-17(19)23)12-10-15(18)20(24-25)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeySZYLVVFVPCQHNF-UHFFFAOYSA-N
XLogP4.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
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
(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)pyrazine-2-carboxamide
CID 154569925
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
CID 155918911
(5,6-dimethyl-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146038173
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 146039608) is (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1c(F)cccc1Cl)CC2.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is SZYLVVFVPCQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-25-18-11-13-26(21(27)19-16(22)8-5-9-17(19)23)12-10-15(18)20(24-25)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 383.85 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 146039608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).