N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

C17H15BrN4OS — CID 6891319

IUPACN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Br)s3)[nH]n2)cc1C
InChIInChI=1S/C17H15BrN4OS/c1-10-3-4-12(7-11(10)2)14-8-15(21-20-14)17(23)22-19-9-13-5-6-16(18)24-13/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+
InChIKeySMCDCYUKRAGLNE-DJKKODMXSA-N
MW403.31 g/mol
LogP4.28
Rot. Bonds4

About N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6891319) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6891319
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Br)s3)[nH]n2)cc1C
InChIInChI=1S/C17H15BrN4OS/c1-10-3-4-12(7-11(10)2)14-8-15(21-20-14)17(23)22-19-9-13-5-6-16(18)24-13/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+
InChIKeySMCDCYUKRAGLNE-DJKKODMXSA-N
XLogP4.28
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.28
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'}

Analyze N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6176577
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6043949
N-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 4234086
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-methylthiophene-3-carboxamide
CID 6021448
N-[(5-fluorothiophen-2-yl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171130813
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6891417

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 6891319) is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Br)s3)[nH]n2)cc1C.
What is the InChIKey of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SMCDCYUKRAGLNE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-10-3-4-12(7-11(10)2)14-8-15(21-20-14)17(23)22-19-9-13-5-6-16(18)24-13/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+.
What are the key properties of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 403.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).