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

C18H15Cl2N5O — CID 6905917

IUPACN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H15Cl2N5O/c1-12-16(10-22-23-18(26)14-3-2-8-21-9-14)17(20)25(24-12)11-13-4-6-15(19)7-5-13/h2-10H,11H2,1H3,(H,23,26)/b22-10+
InChIKeyDOXJGRXMHYIHST-LSHDLFTRSA-N
MW388.26 g/mol
LogP3.71
Rot. Bonds5

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

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6905917) has the molecular formula C18H15Cl2N5O and a molecular weight of 388.26 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID6905917
Molecular FormulaC18H15Cl2N5O
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC NameN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H15Cl2N5O/c1-12-16(10-22-23-18(26)14-3-2-8-21-9-14)17(20)25(24-12)11-13-4-6-15(19)7-5-13/h2-10H,11H2,1H3,(H,23,26)/b22-10+
InChIKeyDOXJGRXMHYIHST-LSHDLFTRSA-N
XLogP3.71
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.71
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)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (CID 6905917) is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is DOXJGRXMHYIHST-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H15Cl2N5O/c1-12-16(10-22-23-18(26)14-3-2-8-21-9-14)17(20)25(24-12)11-13-4-6-15(19)7-5-13/h2-10H,11H2,1H3,(H,23,26)/b22-10+.
What are the key properties of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 388.26 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).