3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde

C14H14F3N3O — CID 60890620

IUPAC3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N(C)CC(F)(F)F)c1C=O
InChIInChI=1S/C14H14F3N3O/c1-10-12(8-21)13(19(2)9-14(15,16)17)20(18-10)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyJVDXLPXDLJSVNT-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.99
Rot. Bonds4

About 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde

3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 60890620) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
PubChem CID60890620
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N(C)CC(F)(F)F)c1C=O
InChIInChI=1S/C14H14F3N3O/c1-10-12(8-21)13(19(2)9-14(15,16)17)20(18-10)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyJVDXLPXDLJSVNT-UHFFFAOYSA-N
XLogP2.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[cyclopropylmethyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60984635
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60979842
3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
CID 43269732
5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 61424993
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531461
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
5-[(2-methoxyphenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 61417546
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17398702
5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 90916998
5-(2-ethoxyethoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 46398505
5-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 156773816

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde (CID 60890620) is 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(N(C)CC(F)(F)F)c1C=O.
What is the InChIKey of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is JVDXLPXDLJSVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-10-12(8-21)13(19(2)9-14(15,16)17)20(18-10)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde?
3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 297.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 60890620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).