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

C16H17F3N4O4 — CID 2809124

IUPACmethyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCc1c(C(=O)OCC)cnn1-c1ncc(C(=O)OC)c(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O4/c1-4-6-11-9(14(25)27-5-2)8-21-23(11)15-20-7-10(13(24)26-3)12(22-15)16(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyLVQPDQYMJBGYSD-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.60
Rot. Bonds6

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

methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2809124) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2809124
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namemethyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCc1c(C(=O)OCC)cnn1-c1ncc(C(=O)OC)c(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O4/c1-4-6-11-9(14(25)27-5-2)8-21-23(11)15-20-7-10(13(24)26-3)12(22-15)16(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyLVQPDQYMJBGYSD-UHFFFAOYSA-N
XLogP2.60
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2809124) is methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCCc1c(C(=O)OCC)cnn1-c1ncc(C(=O)OC)c(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is LVQPDQYMJBGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-4-6-11-9(14(25)27-5-2)8-21-23(11)15-20-7-10(13(24)26-3)12(22-15)16(17,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2809124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).