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

C17H13ClFN5O — CID 6905879

IUPACN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C17H13ClFN5O/c1-11-15(10-21-22-17(25)12-3-2-8-20-9-12)16(18)24(23-11)14-6-4-13(19)5-7-14/h2-10H,1H3,(H,22,25)/b21-10+
InChIKeyKAGCIJIOUWSXEO-UFFVCSGVSA-N
MW357.78 g/mol
LogP3.13
Rot. Bonds4

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

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6905879) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID6905879
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C17H13ClFN5O/c1-11-15(10-21-22-17(25)12-3-2-8-20-9-12)16(18)24(23-11)14-6-4-13(19)5-7-14/h2-10H,1H3,(H,22,25)/b21-10+
InChIKeyKAGCIJIOUWSXEO-UFFVCSGVSA-N
XLogP3.13
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.13
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-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (CID 6905879) is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is KAGCIJIOUWSXEO-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c1-11-15(10-21-22-17(25)12-3-2-8-20-9-12)16(18)24(23-11)14-6-4-13(19)5-7-14/h2-10H,1H3,(H,22,25)/b21-10+.
What are the key properties of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 357.78 g/mol, XLogP of 3.13, 4 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-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).