1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide

C11H8ClN5O — CID 83076446

IUPAC1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(C#N)cc(Cl)n2)n1
InChIInChI=1S/C11H8ClN5O/c1-14-11(18)8-2-3-17(16-8)10-5-7(6-13)4-9(12)15-10/h2-5H,1H3,(H,14,18)
InChIKeyZYQPRVVBHKNDKC-UHFFFAOYSA-N
MW261.67 g/mol
LogP1.15
Rot. Bonds2

About 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide

1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide (PubChem CID 83076446) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide
PubChem CID83076446
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(C#N)cc(Cl)n2)n1
InChIInChI=1S/C11H8ClN5O/c1-14-11(18)8-2-3-17(16-8)10-5-7(6-13)4-9(12)15-10/h2-5H,1H3,(H,14,18)
InChIKeyZYQPRVVBHKNDKC-UHFFFAOYSA-N
XLogP1.15
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide (CID 83076446) is 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2cc(C#N)cc(Cl)n2)n1.
What is the InChIKey of 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is ZYQPRVVBHKNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c1-14-11(18)8-2-3-17(16-8)10-5-7(6-13)4-9(12)15-10/h2-5H,1H3,(H,14,18).
What are the key properties of 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 261.67 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-cyano-2-pyridinyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).