ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17F3N4O5 — CID 2982996

IUPACethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28)
InChIKeyGIOKBJPXFMUIML-UHFFFAOYSA-N
MW438.36 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2982996) has the molecular formula C19H17F3N4O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2982996
Molecular FormulaC19H17F3N4O5
Molecular Weight438.36 g/mol
Exact Mass438.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28)
InChIKeyGIOKBJPXFMUIML-UHFFFAOYSA-N
XLogP2.50
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2982996) is ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GIOKBJPXFMUIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).