3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde

C13H13BrN2OS — CID 107354867

IUPAC3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2OS/c1-8(9-2-3-9)16-5-10(6-17)13(15-16)12-4-11(14)7-18-12/h4-9H,2-3H2,1H3
InChIKeyLHSWYVQZWMPMLM-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.16
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde

3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (PubChem CID 107354867) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
PubChem CID107354867
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2OS/c1-8(9-2-3-9)16-5-10(6-17)13(15-16)12-4-11(14)7-18-12/h4-9H,2-3H2,1H3
InChIKeyLHSWYVQZWMPMLM-UHFFFAOYSA-N
XLogP4.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (CID 107354867) is 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(-c2cc(Br)cs2)n1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The InChIKey is LHSWYVQZWMPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8(9-2-3-9)16-5-10(6-17)13(15-16)12-4-11(14)7-18-12/h4-9H,2-3H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde has a molecular weight of 325.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 107354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).