5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H6ClF6N3O2 — CID 103596185

IUPAC5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1-n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H6ClF6N3O2/c1-21-9(6(4-23)8(20-21)12(17,18)19)22-3-5(11(14,15)16)2-7(13)10(22)24/h2-4H,1H3
InChIKeyDXHFTCXCCYBLTI-UHFFFAOYSA-N
MW373.64 g/mol
LogP3.07
Rot. Bonds2

About 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 103596185) has the molecular formula C12H6ClF6N3O2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID103596185
Molecular FormulaC12H6ClF6N3O2
Molecular Weight373.64 g/mol
Exact Mass373.01
IUPAC Name5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1-n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H6ClF6N3O2/c1-21-9(6(4-23)8(20-21)12(17,18)19)22-3-5(11(14,15)16)2-7(13)10(22)24/h2-4H,1H3
InChIKeyDXHFTCXCCYBLTI-UHFFFAOYSA-N
XLogP3.07
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 53.07
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

1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 103596167
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 19778414
N-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]acetamide
CID 44544031
3-chloro-5-(trifluoromethyl)-1-(trimethylsilylmethyl)pyridin-2-one
CID 56570581
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24566356
3-chloro-1-(2-oxopropyl)-5-(trifluoromethyl)pyridin-2-one
CID 8894290
3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103596180
3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 103596169
N-tert-butyl-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2587466
1-(2-amino-2-methylpropyl)-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 82144141
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 103596185) is 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1-n1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is DXHFTCXCCYBLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6N3O2/c1-21-9(6(4-23)8(20-21)12(17,18)19)22-3-5(11(14,15)16)2-7(13)10(22)24/h2-4H,1H3.
What are the key properties of 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 373.64 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 103596185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).