1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide

C13H14BrN3O2 — CID 78888800

IUPAC1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
SMILESO=C(NCCCO)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H14BrN3O2/c14-11-2-4-12(5-3-11)17-9-10(8-16-17)13(19)15-6-1-7-18/h2-5,8-9,18H,1,6-7H2,(H,15,19)
InChIKeyDTAQGSCHRNCQSR-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.75
Rot. Bonds5

About 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide

1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide (PubChem CID 78888800) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
PubChem CID78888800
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
SMILESO=C(NCCCO)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H14BrN3O2/c14-11-2-4-12(5-3-11)17-9-10(8-16-17)13(19)15-6-1-7-18/h2-5,8-9,18H,1,6-7H2,(H,15,19)
InChIKeyDTAQGSCHRNCQSR-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.75
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-hexylpyrazole-4-carboxamide
CID 55771523
N-(3-anilinopropyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 56586341
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
1-(4-bromophenyl)-N-[3-(cyclopropylmethoxy)propyl]pyrazole-4-carboxamide
CID 55792306
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide
CID 55964472
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
1-(4-bromophenyl)-N-[(3-bromophenyl)methyl]pyrazole-4-carboxamide
CID 50772799
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 50772666
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
1-(4-bromophenyl)-N-(3-hydroxypropyl)imidazole-4-carboxamide
CID 109468078

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide (CID 78888800) is 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide is O=C(NCCCO)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide?
The InChIKey is DTAQGSCHRNCQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-11-2-4-12(5-3-11)17-9-10(8-16-17)13(19)15-6-1-7-18/h2-5,8-9,18H,1,6-7H2,(H,15,19).
What are the key properties of 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 78888800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).