8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole

C20H24ClN3 — CID 68960519

IUPAC8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole
SMILESClc1ccc(C=C2CCCCc3c(N4CCCCC4)n[nH]c32)cc1
InChIInChI=1S/C20H24ClN3/c21-17-10-8-15(9-11-17)14-16-6-2-3-7-18-19(16)22-23-20(18)24-12-4-1-5-13-24/h8-11,14H,1-7,12-13H2,(H,22,23)
InChIKeyUPXAQZTZBHXMAR-UHFFFAOYSA-N
MW341.89 g/mol
LogP5.32
Rot. Bonds2

About 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole

8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole (PubChem CID 68960519) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole
PubChem CID68960519
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC Name8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole
SMILESClc1ccc(C=C2CCCCc3c(N4CCCCC4)n[nH]c32)cc1
InChIInChI=1S/C20H24ClN3/c21-17-10-8-15(9-11-17)14-16-6-2-3-7-18-19(16)22-23-20(18)24-12-4-1-5-13-24/h8-11,14H,1-7,12-13H2,(H,22,23)
InChIKeyUPXAQZTZBHXMAR-UHFFFAOYSA-N
XLogP5.32
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
CID 59687159
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole
CID 87085383
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
5-chloro-3-pyrrolidin-1-yl-1H-indazole
CID 86133724
3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
CID 168678856
(NZ)-N-[2-[(4-chlorophenyl)methylidene]cyclohexylidene]hydroxylamine
CID 5464792
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614764
(2E)-2-[(4-chlorophenyl)methylidene]piperidine
CID 142714481
(5E)-5-[(4-chlorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-imine
CID 2088649
4,5-dichloro-2-(4-chlorophenyl)-6-piperidin-1-ylpyrimidine
CID 23766927
3-(azocan-1-yl)-1H-indazole
CID 178043244

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole?
The IUPAC name of 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole (CID 68960519) is 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole.
What is the SMILES notation for 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole?
The canonical SMILES for 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole is Clc1ccc(C=C2CCCCc3c(N4CCCCC4)n[nH]c32)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole?
The InChIKey is UPXAQZTZBHXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3/c21-17-10-8-15(9-11-17)14-16-6-2-3-7-18-19(16)22-23-20(18)24-12-4-1-5-13-24/h8-11,14H,1-7,12-13H2,(H,22,23).
What are the key properties of 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole?
8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole has a molecular weight of 341.89 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylidene]-3-piperidin-1-yl-4,5,6,7-tetrahydro-1H-cyclohepta[d]pyrazole is sourced from PubChem (CID 68960519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).