3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C18H15ClN2O — CID 3079084

IUPAC3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1ccc2c(c1)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C18H15ClN2O/c1-11-2-7-16-15(10-11)18-14(8-9-22-16)17(20-21-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyZGVKNLFQRXPKEC-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.64
Rot. Bonds1

About 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079084) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079084
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1ccc2c(c1)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C18H15ClN2O/c1-11-2-7-16-15(10-11)18-14(8-9-22-16)17(20-21-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyZGVKNLFQRXPKEC-UHFFFAOYSA-N
XLogP4.64
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1)Benzopyrano(4,3-c)pyrazole, 2,4-dihydro-3-phenyl-
CID 1236282
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888076
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-chlorophenyl)-9-methyl-2-phenyl-
CID 3079083
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-
CID 3079086
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-methoxyphenyl)-9-methyl-
CID 3079088
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-8,9-dimethyl-3-(4-methoxyphenyl)-
CID 3079090
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-chlorophenyl)-8,9-dimethyl-
CID 3079091
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-8,9-dimethyl-3-phenyl-
CID 3079093
5-[4-(4-chlorophenyl)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 166625280
5-[4-(4-chlorophenyl)phenyl]-3-(4-phenylmethoxyphenyl)-1H-pyrazole
CID 166628313
5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)-1H-pyrazole
CID 66880692
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-ol
CID 170556878

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079084) is 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is Cc1ccc2c(c1)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2.
What is the InChIKey of 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is ZGVKNLFQRXPKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-11-2-7-16-15(10-11)18-14(8-9-22-16)17(20-21-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 310.78 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).