3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine

C15H20BrN3 — CID 62719469

IUPAC3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C15H20BrN3/c1-2-8-17-9-4-5-13-11-18-19(12-13)15-7-3-6-14(16)10-15/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3
InChIKeyNHQRQGGCUSPQSC-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.57
Rot. Bonds7

About 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine

3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine (PubChem CID 62719469) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
PubChem CID62719469
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C15H20BrN3/c1-2-8-17-9-4-5-13-11-18-19(12-13)15-7-3-6-14(16)10-15/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3
InChIKeyNHQRQGGCUSPQSC-UHFFFAOYSA-N
XLogP3.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3-bromophenyl)pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 62719146
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617
3-[1-(3-chlorophenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 62719108
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719315
3-[1-(6-methylpyridazin-3-yl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718450
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
N-propyl-3-(1-pyrazin-2-ylpyrazol-4-yl)propan-1-amine
CID 81041509
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965
3-[1-(5-bromo-2-pyridinyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 65349761
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 63276788
1-phenyl-4-propylpyrazole
CID 12902534
1-(3-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide
CID 119505644

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine (CID 62719469) is 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine is CCCNCCCc1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The InChIKey is NHQRQGGCUSPQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-2-8-17-9-4-5-13-11-18-19(12-13)15-7-3-6-14(16)10-15/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3.
What are the key properties of 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine?
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 62719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).