3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C16H12ClN5O — CID 6890800

IUPAC3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H12ClN5O/c17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11/h1-10H,(H,20,21)(H,22,23)/b19-10+
InChIKeyGHMMYMIBYJUULG-VXLYETTFSA-N
MW325.76 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6890800) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6890800
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H12ClN5O/c17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11/h1-10H,(H,20,21)(H,22,23)/b19-10+
InChIKeyGHMMYMIBYJUULG-VXLYETTFSA-N
XLogP2.89
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.89
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-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6890800) is 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is GHMMYMIBYJUULG-VXLYETTFSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11/h1-10H,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 325.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6890800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).