N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide

C18H16ClN5O — CID 6905913

IUPACN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H16ClN5O/c1-13-16(11-21-22-18(25)15-8-5-9-20-10-15)17(19)24(23-13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,22,25)/b21-11+
InChIKeyOGNUYRYEVRQURT-SRZZPIQSSA-N
MW353.81 g/mol
LogP3.05
Rot. Bonds5

About N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 6905913) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID6905913
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H16ClN5O/c1-13-16(11-21-22-18(25)15-8-5-9-20-10-15)17(19)24(23-13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,22,25)/b21-11+
InChIKeyOGNUYRYEVRQURT-SRZZPIQSSA-N
XLogP3.05
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.05
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 N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide (CID 6905913) is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is OGNUYRYEVRQURT-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-13-16(11-21-22-18(25)15-8-5-9-20-10-15)17(19)24(23-13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,22,25)/b21-11+.
What are the key properties of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).