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

C17H15BrN4O3S — CID 1128626

IUPAC5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1
InChIInChI=1S/C17H15BrN4O3S/c1-24-11-3-4-14(25-2)10(7-11)9-19-22-17(23)13-8-12(20-21-13)15-5-6-16(18)26-15/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyFXEAPNABYDOFFA-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.68
Rot. Bonds6

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

5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 1128626) has the molecular formula C17H15BrN4O3S and a molecular weight of 435.30 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID1128626
Molecular FormulaC17H15BrN4O3S
Molecular Weight435.30 g/mol
Exact Mass434.00
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1
InChIInChI=1S/C17H15BrN4O3S/c1-24-11-3-4-14(25-2)10(7-11)9-19-22-17(23)13-8-12(20-21-13)15-5-6-16(18)26-15/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyFXEAPNABYDOFFA-UHFFFAOYSA-N
XLogP3.68
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6869541
5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185528
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128622
5-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-(5-chlorothiophen-2-yl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128619
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 1128626) is 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is FXEAPNABYDOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3S/c1-24-11-3-4-14(25-2)10(7-11)9-19-22-17(23)13-8-12(20-21-13)15-5-6-16(18)26-15/h3-9H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1128626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).