1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole

C19H19ClN2O — CID 123973368

IUPAC1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
SMILESClc1ccc(-n2nc(C3CCOCC3)c3c2=CCC=CC=3)cc1
InChIInChI=1S/C19H19ClN2O/c20-15-6-8-16(9-7-15)22-18-5-3-1-2-4-17(18)19(21-22)14-10-12-23-13-11-14/h1-2,4-9,14H,3,10-13H2
InChIKeyZVNDRBPMLAXWTK-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.94
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole

1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole (PubChem CID 123973368) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
PubChem CID123973368
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
SMILESClc1ccc(-n2nc(C3CCOCC3)c3c2=CCC=CC=3)cc1
InChIInChI=1S/C19H19ClN2O/c20-15-6-8-16(9-7-15)22-18-5-3-1-2-4-17(18)19(21-22)14-10-12-23-13-11-14/h1-2,4-9,14H,3,10-13H2
InChIKeyZVNDRBPMLAXWTK-UHFFFAOYSA-N
XLogP2.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905339
1-(4-Chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123923174
(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 129238190
1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
CID 147321759
(2E)-1-(4-chlorophenyl)-N-ethenyl-2-ethylidene-4-(oxan-4-yl)pyrrol-3-imine
CID 68243925
(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-3-(oxan-4-yl)-4-prop-2-enylidenepyrazole
CID 88905514
(4Z,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905515
2-(4-Chlorophenyl)-5-(oxan-4-yl)-3,4-dihydropyrazole
CID 117748613
methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
CID 118586511
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole
CID 123336149
1-(4-Chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123484630

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole (CID 123973368) is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole is Clc1ccc(-n2nc(C3CCOCC3)c3c2=CCC=CC=3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole?
The InChIKey is ZVNDRBPMLAXWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-15-6-8-16(9-7-15)22-18-5-3-1-2-4-17(18)19(21-22)14-10-12-23-13-11-14/h1-2,4-9,14H,3,10-13H2.
What are the key properties of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole?
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole has a molecular weight of 326.83 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole is sourced from PubChem (CID 123973368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).