3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide

C15H16ClN3O — CID 118738024

IUPAC3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide
SMILESNC(=O)C1CCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIInChI=1S/C15H16ClN3O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(15(17)20)14(11)19-18-13/h5-8,12H,1-4H2,(H2,17,20)(H,18,19)
InChIKeyBQSYWTXJZHPXBD-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.03
Rot. Bonds2

About 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide

3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide (PubChem CID 118738024) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide
PubChem CID118738024
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide
SMILESNC(=O)C1CCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIInChI=1S/C15H16ClN3O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(15(17)20)14(11)19-18-13/h5-8,12H,1-4H2,(H2,17,20)(H,18,19)
InChIKeyBQSYWTXJZHPXBD-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide (CID 118738024) is 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide is NC(=O)C1CCCCc2c(-c3ccc(Cl)cc3)n[nH]c21.
What is the InChIKey of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide?
The InChIKey is BQSYWTXJZHPXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(15(17)20)14(11)19-18-13/h5-8,12H,1-4H2,(H2,17,20)(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide?
3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide has a molecular weight of 289.77 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-8-carboxamide is sourced from PubChem (CID 118738024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).