3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide

C16H18ClN5O — CID 4096003

IUPAC3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
SMILESCN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C16H18ClN5O/c1-22-8-6-13(7-9-22)18-21-16(23)15-10-14(19-20-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,23)
InChIKeyCJWMBOGVBOVVMS-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide (PubChem CID 4096003) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
PubChem CID4096003
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
SMILESCN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C16H18ClN5O/c1-22-8-6-13(7-9-22)18-21-16(23)15-10-14(19-20-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,23)
InChIKeyCJWMBOGVBOVVMS-UHFFFAOYSA-N
XLogP2.54
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide (CID 4096003) is 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide is CN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is CJWMBOGVBOVVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-22-8-6-13(7-9-22)18-21-16(23)15-10-14(19-20-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,23).
What are the key properties of 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 331.81 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4096003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).