3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide

C13H14BrN3O2 — CID 71713484

IUPAC3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCO)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O2/c14-10-4-2-9(3-5-10)11-8-12(17-16-11)13(19)15-6-1-7-18/h2-5,8,18H,1,6-7H2,(H,15,19)(H,16,17)
InChIKeyJTOBPEWKXCVRTD-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.95
Rot. Bonds5

About 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide (PubChem CID 71713484) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide
PubChem CID71713484
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCO)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O2/c14-10-4-2-9(3-5-10)11-8-12(17-16-11)13(19)15-6-1-7-18/h2-5,8,18H,1,6-7H2,(H,15,19)(H,16,17)
InChIKeyJTOBPEWKXCVRTD-UHFFFAOYSA-N
XLogP1.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide (CID 71713484) is 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide is O=C(NCCCO)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JTOBPEWKXCVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-10-4-2-9(3-5-10)11-8-12(17-16-11)13(19)15-6-1-7-18/h2-5,8,18H,1,6-7H2,(H,15,19)(H,16,17).
What are the key properties of 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71713484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).