N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide

C24H17Cl2N5O3 — CID 25148260

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C24H17Cl2N5O3/c25-18-5-3-17(4-6-18)19-10-20(31(30-19)13-16-2-8-23(26)27-11-16)24(32)29-28-12-15-1-7-21-22(9-15)34-14-33-21/h1-12H,13-14H2,(H,29,32)/b28-12+
InChIKeyKAYROGMDEZFAIV-KVSWJAHQSA-N
MW494.34 g/mol
LogP4.79
Rot. Bonds6

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide (PubChem CID 25148260) has the molecular formula C24H17Cl2N5O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide
PubChem CID25148260
Molecular FormulaC24H17Cl2N5O3
Molecular Weight494.34 g/mol
Exact Mass493.07
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C24H17Cl2N5O3/c25-18-5-3-17(4-6-18)19-10-20(31(30-19)13-16-2-8-23(26)27-11-16)24(32)29-28-12-15-1-7-21-22(9-15)34-14-33-21/h1-12H,13-14H2,(H,29,32)/b28-12+
InChIKeyKAYROGMDEZFAIV-KVSWJAHQSA-N
XLogP4.79
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide (CID 25148260) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The InChIKey is KAYROGMDEZFAIV-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H17Cl2N5O3/c25-18-5-3-17(4-6-18)19-10-20(31(30-19)13-16-2-8-23(26)27-11-16)24(32)29-28-12-15-1-7-21-22(9-15)34-14-33-21/h1-12H,13-14H2,(H,29,32)/b28-12+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide has a molecular weight of 494.34 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 25148260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).