N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide

C18H17BrN4OS — CID 135647408

IUPACN-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H17BrN4OS/c1-11(2)16-7-13(10-25-16)18(24)23-21-9-14-8-20-22-17(14)12-3-5-15(19)6-4-12/h3-11H,1-2H3,(H,20,22)(H,23,24)/b21-9+
InChIKeyMEGOXRRJBFPPIS-ZVBGSRNCSA-N
MW417.33 g/mol
LogP4.79
Rot. Bonds5

About N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide

N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 135647408) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID135647408
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC NameN-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H17BrN4OS/c1-11(2)16-7-13(10-25-16)18(24)23-21-9-14-8-20-22-17(14)12-3-5-15(19)6-4-12/h3-11H,1-2H3,(H,20,22)(H,23,24)/b21-9+
InChIKeyMEGOXRRJBFPPIS-ZVBGSRNCSA-N
XLogP4.79
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.79
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-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-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

4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 136728466
3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892470
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-carboxamide
CID 135621572
N-(1H-indol-3-ylmethylideneamino)-5-propan-2-ylthiophene-3-carboxamide
CID 4190565
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-2-carboxamide
CID 135958015
N-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135588704
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 136728460
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylpyrrole-2-carboxamide
CID 3716226

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide (CID 135647408) is N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide is CC(C)c1cc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is MEGOXRRJBFPPIS-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-11(2)16-7-13(10-25-16)18(24)23-21-9-14-8-20-22-17(14)12-3-5-15(19)6-4-12/h3-11H,1-2H3,(H,20,22)(H,23,24)/b21-9+.
What are the key properties of N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 135647408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).