1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide

C14H17BrN4O — CID 119505644

IUPAC1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide
SMILESCCNCCNC(=O)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C14H17BrN4O/c1-2-16-6-7-17-14(20)11-9-18-19(10-11)13-5-3-4-12(15)8-13/h3-5,8-10,16H,2,6-7H2,1H3,(H,17,20)
InChIKeyWKGRNDXIYNLUFX-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.97
Rot. Bonds6

About 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide

1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide (PubChem CID 119505644) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide
PubChem CID119505644
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide
SMILESCCNCCNC(=O)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C14H17BrN4O/c1-2-16-6-7-17-14(20)11-9-18-19(10-11)13-5-3-4-12(15)8-13/h3-5,8-10,16H,2,6-7H2,1H3,(H,17,20)
InChIKeyWKGRNDXIYNLUFX-UHFFFAOYSA-N
XLogP1.97
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
1-(3-bromophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510837
1-(4-bromophenyl)-N-[(3-bromophenyl)methyl]pyrazole-4-carboxamide
CID 50772799
N-(4-aminocyclohexyl)-1-(3-bromophenyl)pyrazole-4-carboxamide
CID 119475387
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
1-(3-chlorophenyl)-N-[(3S)-3-hydroxybutyl]pyrazole-4-carboxamide
CID 95980723
1-(3-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]pyrazole-4-carboxamide
CID 55974960
3-bromo-N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119505849
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900
2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65219117

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide (CID 119505644) is 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide is CCNCCNC(=O)c1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide?
The InChIKey is WKGRNDXIYNLUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-2-16-6-7-17-14(20)11-9-18-19(10-11)13-5-3-4-12(15)8-13/h3-5,8-10,16H,2,6-7H2,1H3,(H,17,20).
What are the key properties of 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide?
1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 119505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).