4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine

C12H9F3N4O — CID 102132807

IUPAC4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
SMILESC#CCOc1cc(-n2nc(C(F)(F)F)cc2C)ncn1
InChIInChI=1S/C12H9F3N4O/c1-3-4-20-11-6-10(16-7-17-11)19-8(2)5-9(18-19)12(13,14)15/h1,5-7H,4H2,2H3
InChIKeyWPWDPRLOZSTAPB-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.00
Rot. Bonds3

About 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine

4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine (PubChem CID 102132807) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
PubChem CID102132807
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
SMILESC#CCOc1cc(-n2nc(C(F)(F)F)cc2C)ncn1
InChIInChI=1S/C12H9F3N4O/c1-3-4-20-11-6-10(16-7-17-11)19-8(2)5-9(18-19)12(13,14)15/h1,5-7H,4H2,2H3
InChIKeyWPWDPRLOZSTAPB-UHFFFAOYSA-N
XLogP2.00
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methoxy-N-methylpyrimidin-4-amine
CID 50980960
4-(4-Chloro-5-methyl-3-trifluoromethyl-1H-pyrazol-1-yl)-6-(prop-2-ynyloxy)pyrimidine
CID 90745637
N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methoxypyrimidin-4-amine
CID 132206776
2-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxy-N'-(methyliminomethyl)ethanimidamide
CID 132207203
N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-ethoxypyrimidin-4-amine
CID 132207718
N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-hydrazinylidene-3-methyliminopropoxy)pyrimidin-4-amine
CID 173734310
4-[3-(Trifluoromethyl)-5-methyl-1H-pyrazole-1-yl]-6-(3-butynyloxy)pyrimidine
CID 102132806
4-But-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 102132808
4-Prop-2-ynoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 102132809
2-(Trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-4-amine
CID 106774638
4-Fluoro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidine
CID 115416214
4-But-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 122375482

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine (CID 102132807) is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine is C#CCOc1cc(-n2nc(C(F)(F)F)cc2C)ncn1.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The InChIKey is WPWDPRLOZSTAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c1-3-4-20-11-6-10(16-7-17-11)19-8(2)5-9(18-19)12(13,14)15/h1,5-7H,4H2,2H3.
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine has a molecular weight of 282.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine is sourced from PubChem (CID 102132807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).