5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde

C8H10BrN3O — CID 162381398

IUPAC5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C8H10BrN3O/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5/h4-5H,1-3H2,(H2,10,11,12)
InChIKeyRTWYYBJUXSNUQC-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.81
Rot. Bonds4

About 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde

5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde (PubChem CID 162381398) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde
PubChem CID162381398
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C8H10BrN3O/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5/h4-5H,1-3H2,(H2,10,11,12)
InChIKeyRTWYYBJUXSNUQC-UHFFFAOYSA-N
XLogP1.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde (CID 162381398) is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde is O=Cc1c(NCC2CC2)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde?
The InChIKey is RTWYYBJUXSNUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5/h4-5H,1-3H2,(H2,10,11,12).
What are the key properties of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde?
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde has a molecular weight of 244.09 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 162381398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).