3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate

C13H10BrN2O3- — CID 2369286

IUPAC3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate
SMILESO=Cc1cn(CCC(=O)[O-])nc1-c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O3/c14-11-3-1-9(2-4-11)13-10(8-17)7-16(15-13)6-5-12(18)19/h1-4,7-8H,5-6H2,(H,18,19)/p-1
InChIKeyGAYHFUFXEAVPAX-UHFFFAOYSA-M
MW322.14 g/mol
LogP1.27
Rot. Bonds5

About 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate

3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate (PubChem CID 2369286) has the molecular formula C13H10BrN2O3- and a molecular weight of 322.14 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate
PubChem CID2369286
Molecular FormulaC13H10BrN2O3-
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate
SMILESO=Cc1cn(CCC(=O)[O-])nc1-c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O3/c14-11-3-1-9(2-4-11)13-10(8-17)7-16(15-13)6-5-12(18)19/h1-4,7-8H,5-6H2,(H,18,19)/p-1
InChIKeyGAYHFUFXEAVPAX-UHFFFAOYSA-M
XLogP1.27
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
2-(4-formyl-3-phenylpyrazol-1-yl)acetate
CID 4195588
3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 3259275
1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde
CID 121213528
3-[3-(3-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389751
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
CID 2387165
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
CID 63276852

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate?
The IUPAC name of 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate (CID 2369286) is 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate?
The canonical SMILES for 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate is O=Cc1cn(CCC(=O)[O-])nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate?
The InChIKey is GAYHFUFXEAVPAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11BrN2O3/c14-11-3-1-9(2-4-11)13-10(8-17)7-16(15-13)6-5-12(18)19/h1-4,7-8H,5-6H2,(H,18,19)/p-1.
What are the key properties of 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate?
3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate has a molecular weight of 322.14 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate is sourced from PubChem (CID 2369286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).