4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide

C11H11BrN4OS — CID 40648504

IUPAC4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC/C(=N\NC(=O)c1[nH]ncc1Br)c1cccs1
InChIInChI=1S/C11H11BrN4OS/c1-2-8(9-4-3-5-18-9)14-16-11(17)10-7(12)6-13-15-10/h3-6H,2H2,1H3,(H,13,15)(H,16,17)/b14-8+
InChIKeyUUYBPDCYGFMKGT-RIYZIHGNSA-N
MW327.21 g/mol
LogP2.78
Rot. Bonds4

About 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 40648504) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID40648504
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC/C(=N\NC(=O)c1[nH]ncc1Br)c1cccs1
InChIInChI=1S/C11H11BrN4OS/c1-2-8(9-4-3-5-18-9)14-16-11(17)10-7(12)6-13-15-10/h3-6H,2H2,1H3,(H,13,15)(H,16,17)/b14-8+
InChIKeyUUYBPDCYGFMKGT-RIYZIHGNSA-N
XLogP2.78
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.78
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

4-amino-N-[(Z)-1-thiophen-2-ylpropylideneamino]benzamide
CID 9070522
methyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972617
2-(4-bromophenyl)-N-[(E)-1-thiophen-2-ylpropylideneamino]acetamide
CID 25237592
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
N-[1-(4-hydroxyphenyl)propylideneamino]thiophene-2-carboxamide
CID 951050
6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
CID 6029011
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
N-[1-(4-hydroxyphenyl)propylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 4298296
(4-fluoro-1H-pyrazol-5-yl)-thiophen-2-ylmethanone
CID 135053389
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide (CID 40648504) is 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide is CC/C(=N\NC(=O)c1[nH]ncc1Br)c1cccs1.
What is the InChIKey of 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UUYBPDCYGFMKGT-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-2-8(9-4-3-5-18-9)14-16-11(17)10-7(12)6-13-15-10/h3-6H,2H2,1H3,(H,13,15)(H,16,17)/b14-8+.
What are the key properties of 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 327.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-thiophen-2-ylpropylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 40648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).