4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide

C12H12ClN5O — CID 5410826

IUPAC4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccncc2)c1Cl
InChIInChI=1S/C12H12ClN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-3-5-14-6-4-9/h3-7H,1-2H3,(H,16,19)/b15-7+
InChIKeyANAPZCXGAZFNDI-VIZOYTHASA-N
MW277.72 g/mol
LogP1.54
Rot. Bonds3

About 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide (PubChem CID 5410826) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide
PubChem CID5410826
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccncc2)c1Cl
InChIInChI=1S/C12H12ClN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-3-5-14-6-4-9/h3-7H,1-2H3,(H,16,19)/b15-7+
InChIKeyANAPZCXGAZFNDI-VIZOYTHASA-N
XLogP1.54
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide (CID 5410826) is 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2ccncc2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide?
The InChIKey is ANAPZCXGAZFNDI-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-3-5-14-6-4-9/h3-7H,1-2H3,(H,16,19)/b15-7+.
What are the key properties of 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide has a molecular weight of 277.72 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 5410826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).