3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C19H17ClN2O — CID 3079091

IUPAC3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1cc2c(cc1C)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C19H17ClN2O/c1-11-9-16-17(10-12(11)2)23-8-7-15-18(21-22-19(15)16)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyITWZJIFKYBXKFL-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.95
Rot. Bonds1

About 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079091) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079091
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1cc2c(cc1C)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C19H17ClN2O/c1-11-9-16-17(10-12(11)2)23-8-7-15-18(21-22-19(15)16)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyITWZJIFKYBXKFL-UHFFFAOYSA-N
XLogP4.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole with MolForge

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Related Compounds

17-(4-Chlorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
CID 134144753
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-chlorophenyl)-8,9-dimethyl-2-phenyl-
CID 342832
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-chlorophenyl)-9-methyl-
CID 3079084
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-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-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole
CID 166625369
5-[4-(4-chlorophenyl)phenyl]-3-(4-phenylmethoxyphenyl)-1H-pyrazole
CID 166628313
3-[4-(4-chlorophenyl)phenyl]-5-(2,5-dimethoxyphenyl)-1H-pyrazole
CID 166633165
5-[4-(4-chlorophenyl)phenyl]-3-(3-phenylmethoxyphenyl)-1H-pyrazole
CID 166633732

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079091) is 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is Cc1cc2c(cc1C)-c1[nH]nc(-c3ccc(Cl)cc3)c1CCO2.
What is the InChIKey of 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is ITWZJIFKYBXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-11-9-16-17(10-12(11)2)23-8-7-15-18(21-22-19(15)16)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 324.81 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).