1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

C20H15Cl2N5O — CID 135411501

IUPAC1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H15Cl2N5O/c21-15-6-5-13(17(22)9-15)12-27-8-7-19(26-27)20(28)25-24-11-14-10-23-18-4-2-1-3-16(14)18/h1-11,23H,12H2,(H,25,28)/b24-11+
InChIKeyCJCNDUFXXRRGDZ-BHGWPJFGSA-N
MW412.28 g/mol
LogP4.48
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (PubChem CID 135411501) has the molecular formula C20H15Cl2N5O and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
PubChem CID135411501
Molecular FormulaC20H15Cl2N5O
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H15Cl2N5O/c21-15-6-5-13(17(22)9-15)12-27-8-7-19(26-27)20(28)25-24-11-14-10-23-18-4-2-1-3-16(14)18/h1-11,23H,12H2,(H,25,28)/b24-11+
InChIKeyCJCNDUFXXRRGDZ-BHGWPJFGSA-N
XLogP4.48
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 136858104
2,4-dichloro-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136663043
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 4061034
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
CID 19577381
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 51388939
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5339824
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
CID 4145229
3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135641952

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (CID 135411501) is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The InChIKey is CJCNDUFXXRRGDZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H15Cl2N5O/c21-15-6-5-13(17(22)9-15)12-27-8-7-19(26-27)20(28)25-24-11-14-10-23-18-4-2-1-3-16(14)18/h1-11,23H,12H2,(H,25,28)/b24-11+.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide has a molecular weight of 412.28 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 135411501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).