1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde

C13H11ClF3N3O — CID 43168608

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C=O
InChIInChI=1S/C13H11ClF3N3O/c1-7(2)11-8(6-21)5-20(19-11)12-10(14)3-9(4-18-12)13(15,16)17/h3-7H,1-2H3
InChIKeyYTLTWZMCSZJLOF-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.88
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 43168608) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID43168608
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C=O
InChIInChI=1S/C13H11ClF3N3O/c1-7(2)11-8(6-21)5-20(19-11)12-10(14)3-9(4-18-12)13(15,16)17/h3-7H,1-2H3
InChIKeyYTLTWZMCSZJLOF-UHFFFAOYSA-N
XLogP3.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.88
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 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde (CID 43168608) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C=O.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is YTLTWZMCSZJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-7(2)11-8(6-21)5-20(19-11)12-10(14)3-9(4-18-12)13(15,16)17/h3-7H,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 317.70 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43168608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).