methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C10H7F3N4O2 — CID 18174938

IUPACmethyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-n2cccn2)nc1C(F)(F)F
InChIInChI=1S/C10H7F3N4O2/c1-19-8(18)6-5-14-9(17-4-2-3-15-17)16-7(6)10(11,12)13/h2-5H,1H3
InChIKeyXRQBUBVBTPIEDF-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 18174938) has the molecular formula C10H7F3N4O2 and a molecular weight of 272.19 g/mol. Its IUPAC name is methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID18174938
Molecular FormulaC10H7F3N4O2
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-n2cccn2)nc1C(F)(F)F
InChIInChI=1S/C10H7F3N4O2/c1-19-8(18)6-5-14-9(17-4-2-3-15-17)16-7(6)10(11,12)13/h2-5H,1H3
InChIKeyXRQBUBVBTPIEDF-UHFFFAOYSA-N
XLogP1.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 18174938) is methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-n2cccn2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is XRQBUBVBTPIEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2/c1-19-8(18)6-5-14-9(17-4-2-3-15-17)16-7(6)10(11,12)13/h2-5H,1H3.
What are the key properties of methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 272.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 18174938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).