N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide

C18H14Cl3N5O — CID 6905922

IUPACN-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H14Cl3N5O/c1-11-13(9-23-24-18(27)12-4-3-7-22-8-12)17(21)26(25-11)10-14-15(19)5-2-6-16(14)20/h2-9H,10H2,1H3,(H,24,27)/b23-9+
InChIKeyPFHUNSHZYULGJL-NUGSKGIGSA-N
MW422.70 g/mol
LogP4.36
Rot. Bonds5

About N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6905922) has the molecular formula C18H14Cl3N5O and a molecular weight of 422.70 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID6905922
Molecular FormulaC18H14Cl3N5O
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC NameN-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C18H14Cl3N5O/c1-11-13(9-23-24-18(27)12-4-3-7-22-8-12)17(21)26(25-11)10-14-15(19)5-2-6-16(14)20/h2-9H,10H2,1H3,(H,24,27)/b23-9+
InChIKeyPFHUNSHZYULGJL-NUGSKGIGSA-N
XLogP4.36
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 54.36
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-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (CID 6905922) is N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is PFHUNSHZYULGJL-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H14Cl3N5O/c1-11-13(9-23-24-18(27)12-4-3-7-22-8-12)17(21)26(25-11)10-14-15(19)5-2-6-16(14)20/h2-9H,10H2,1H3,(H,24,27)/b23-9+.
What are the key properties of N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 422.70 g/mol, XLogP of 4.36, 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-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).