3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C19H13Cl2N5O — CID 135641952

IUPAC3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C19H13Cl2N5O/c20-14-6-5-11(7-15(14)21)17-8-18(25-24-17)19(27)26-23-10-12-9-22-16-4-2-1-3-13(12)16/h1-10,22H,(H,24,25)(H,26,27)/b23-10+
InChIKeyHWXQOCXYBNWXMW-AUEPDCJTSA-N
MW398.25 g/mol
LogP4.63
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135641952) has the molecular formula C19H13Cl2N5O and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135641952
Molecular FormulaC19H13Cl2N5O
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C19H13Cl2N5O/c20-14-6-5-11(7-15(14)21)17-8-18(25-24-17)19(27)26-23-10-12-9-22-16-4-2-1-3-13(12)16/h1-10,22H,(H,24,25)(H,26,27)/b23-10+
InChIKeyHWXQOCXYBNWXMW-AUEPDCJTSA-N
XLogP4.63
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(1H-indol-3-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351696
3-(4-ethylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135472845
N-(1H-indol-3-ylmethylideneamino)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 1390898
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
3-(3,4-dichlorophenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136915483
3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1390960
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 135641990
3-(3,4-dichlorophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6888134
2,4-dichloro-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136663043

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 135641952) is 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is HWXQOCXYBNWXMW-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H13Cl2N5O/c20-14-6-5-11(7-15(14)21)17-8-18(25-24-17)19(27)26-23-10-12-9-22-16-4-2-1-3-13(12)16/h1-10,22H,(H,24,25)(H,26,27)/b23-10+.
What are the key properties of 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 398.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135641952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).