N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide

C16H13ClN6O — CID 5453980

IUPACN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cnccn1
InChIInChI=1S/C16H13ClN6O/c1-11-13(9-20-21-16(24)14-10-18-7-8-19-14)15(17)23(22-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,21,24)/b20-9-
InChIKeyAHCAFGQGDJKOKI-UKWGHVSLSA-N
MW340.77 g/mol
LogP2.39
Rot. Bonds4

About N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide

N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide (PubChem CID 5453980) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide
PubChem CID5453980
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC NameN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cnccn1
InChIInChI=1S/C16H13ClN6O/c1-11-13(9-20-21-16(24)14-10-18-7-8-19-14)15(17)23(22-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,21,24)/b20-9-
InChIKeyAHCAFGQGDJKOKI-UKWGHVSLSA-N
XLogP2.39
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide?
The IUPAC name of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide (CID 5453980) is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cnccn1.
What is the InChIKey of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide?
The InChIKey is AHCAFGQGDJKOKI-UKWGHVSLSA-N. The full InChI is InChI=1S/C16H13ClN6O/c1-11-13(9-20-21-16(24)14-10-18-7-8-19-14)15(17)23(22-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,21,24)/b20-9-.
What are the key properties of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide?
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide has a molecular weight of 340.77 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyrazine-2-carboxamide is sourced from PubChem (CID 5453980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).