2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde

C14H13Cl2F3N2O — CID 174247118

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC(C)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(C=O)C1
InChIInChI=1S/C14H13Cl2F3N2O/c1-7(2)12-5-9(6-22)21(20-12)13-10(15)3-8(4-11(13)16)14(17,18)19/h3-4,6-7,9H,5H2,1-2H3
InChIKeyYXXBVRXUDIENHK-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.80
Rot. Bonds3

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde (PubChem CID 174247118) has the molecular formula C14H13Cl2F3N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde
PubChem CID174247118
Molecular FormulaC14H13Cl2F3N2O
Molecular Weight353.17 g/mol
Exact Mass352.04
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC(C)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(C=O)C1
InChIInChI=1S/C14H13Cl2F3N2O/c1-7(2)12-5-9(6-22)21(20-12)13-10(15)3-8(4-11(13)16)14(17,18)19/h3-4,6-7,9H,5H2,1-2H3
InChIKeyYXXBVRXUDIENHK-UHFFFAOYSA-N
XLogP4.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-propan-2-yl-4,5-dihydro-1,2-oxazole
CID 132967293
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 19778414
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
CID 14231344
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 18614778
1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene
CID 166584199
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449
[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 19778386
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609
[2,6-dichloro-4-(trifluoromethyl)phenyl]-trimethylsilane
CID 11514753
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,2,6-thiadiazinane 1,1-dioxide
CID 86708928

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde (CID 174247118) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde is CC(C)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(C=O)C1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde?
The InChIKey is YXXBVRXUDIENHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2O/c1-7(2)12-5-9(6-22)21(20-12)13-10(15)3-8(4-11(13)16)14(17,18)19/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde has a molecular weight of 353.17 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-3,4-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 174247118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).