(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide

C16H16ClN3O — CID 59687159

IUPAC(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c17-12-7-5-10(6-8-12)9-11-3-1-2-4-13-14(11)19-20-15(13)16(18)21/h5-9H,1-4H2,(H2,18,21)(H,19,20)/b11-9+
InChIKeyWMPDJGPDZCQSHC-PKNBQFBNSA-N
MW301.78 g/mol
LogP3.43
Rot. Bonds2

About (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide

(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide (PubChem CID 59687159) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
PubChem CID59687159
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c17-12-7-5-10(6-8-12)9-11-3-1-2-4-13-14(11)19-20-15(13)16(18)21/h5-9H,1-4H2,(H2,18,21)(H,19,20)/b11-9+
InChIKeyWMPDJGPDZCQSHC-PKNBQFBNSA-N
XLogP3.43
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide (CID 59687159) is (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide.
What is the SMILES notation for (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The canonical SMILES for (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide is NC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The InChIKey is WMPDJGPDZCQSHC-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-7-5-10(6-8-12)9-11-3-1-2-4-13-14(11)19-20-15(13)16(18)21/h5-9H,1-4H2,(H2,18,21)(H,19,20)/b11-9+.
What are the key properties of (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide has a molecular weight of 301.78 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 59687159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).