1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

C20H16BrN5O — CID 136858104

IUPAC1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C20H16BrN5O/c21-16-5-3-4-14(10-16)13-26-9-8-19(25-26)20(27)24-23-12-15-11-22-18-7-2-1-6-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12-
InChIKeyHMHRMQUCTXAYKZ-FMCGGJTJSA-N
MW422.29 g/mol
LogP3.94
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (PubChem CID 136858104) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
PubChem CID136858104
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C20H16BrN5O/c21-16-5-3-4-14(10-16)13-26-9-8-19(25-26)20(27)24-23-12-15-11-22-18-7-2-1-6-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12-
InChIKeyHMHRMQUCTXAYKZ-FMCGGJTJSA-N
XLogP3.94
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.94
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-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 135411501
1-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268441
3-[(3-bromobenzoyl)amino]-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136897265
5-bromo-2-hydroxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136711415
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
5-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N-[(Z)-1H-indol-3-ylmethylideneamino]furan-2,5-dicarboxamide
CID 135782076

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (CID 136858104) is 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is O=C(N/N=C\c1c[nH]c2ccccc12)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The InChIKey is HMHRMQUCTXAYKZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-16-5-3-4-14(10-16)13-26-9-8-19(25-26)20(27)24-23-12-15-11-22-18-7-2-1-6-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12-.
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 136858104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).