2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde

C14H11ClF2N2O2 — CID 158246490

IUPAC2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde
SMILESCC(=O)c1nn(Cc2cccc(F)c2F)c(Cl)c1CC=O
InChIInChI=1S/C14H11ClF2N2O2/c1-8(21)13-10(5-6-20)14(15)19(18-13)7-9-3-2-4-11(16)12(9)17/h2-4,6H,5,7H2,1H3
InChIKeyPJGPWBARCSPPGY-UHFFFAOYSA-N
MW312.70 g/mol
LogP2.81
Rot. Bonds5

About 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde

2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde (PubChem CID 158246490) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde
PubChem CID158246490
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde
SMILESCC(=O)c1nn(Cc2cccc(F)c2F)c(Cl)c1CC=O
InChIInChI=1S/C14H11ClF2N2O2/c1-8(21)13-10(5-6-20)14(15)19(18-13)7-9-3-2-4-11(16)12(9)17/h2-4,6H,5,7H2,1H3
InChIKeyPJGPWBARCSPPGY-UHFFFAOYSA-N
XLogP2.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 52.81
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 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde?
The IUPAC name of 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde (CID 158246490) is 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde is CC(=O)c1nn(Cc2cccc(F)c2F)c(Cl)c1CC=O.
What is the InChIKey of 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde?
The InChIKey is PJGPWBARCSPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-8(21)13-10(5-6-20)14(15)19(18-13)7-9-3-2-4-11(16)12(9)17/h2-4,6H,5,7H2,1H3.
What are the key properties of 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde?
2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde has a molecular weight of 312.70 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-chloro-1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]acetaldehyde is sourced from PubChem (CID 158246490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).