4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

C11H7ClF2N2O — CID 87538868

IUPAC4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)c(Cl)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C11H7ClF2N2O/c1-16-11(10(12)9(5-17)15-16)6-2-7(13)4-8(14)3-6/h2-5H,1H3
InChIKeyPYRLTPDBFJWMOI-UHFFFAOYSA-N
MW256.64 g/mol
LogP2.83
Rot. Bonds2

About 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (PubChem CID 87538868) has the molecular formula C11H7ClF2N2O and a molecular weight of 256.64 g/mol. Its IUPAC name is 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
PubChem CID87538868
Molecular FormulaC11H7ClF2N2O
Molecular Weight256.64 g/mol
Exact Mass256.02
IUPAC Name4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)c(Cl)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C11H7ClF2N2O/c1-16-11(10(12)9(5-17)15-16)6-2-7(13)4-8(14)3-6/h2-5H,1H3
InChIKeyPYRLTPDBFJWMOI-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (CID 87538868) is 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is Cn1nc(C=O)c(Cl)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The InChIKey is PYRLTPDBFJWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N2O/c1-16-11(10(12)9(5-17)15-16)6-2-7(13)4-8(14)3-6/h2-5H,1H3.
What are the key properties of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde has a molecular weight of 256.64 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 87538868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).