ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate

C14H16F3N5O4 — CID 19267232

IUPACethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cnn(COCC(F)(F)F)c2)nn1C
InChIInChI=1S/C14H16F3N5O4/c1-3-26-13(24)11-4-10(20-21(11)2)12(23)19-9-5-18-22(6-9)8-25-7-14(15,16)17/h4-6H,3,7-8H2,1-2H3,(H,19,23)
InChIKeyOVIAQQYKRXWAGS-UHFFFAOYSA-N
MW375.31 g/mol
LogP1.58
Rot. Bonds7

About ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate

ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate (PubChem CID 19267232) has the molecular formula C14H16F3N5O4 and a molecular weight of 375.31 g/mol. Its IUPAC name is ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate
PubChem CID19267232
Molecular FormulaC14H16F3N5O4
Molecular Weight375.31 g/mol
Exact Mass375.12
IUPAC Nameethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cnn(COCC(F)(F)F)c2)nn1C
InChIInChI=1S/C14H16F3N5O4/c1-3-26-13(24)11-4-10(20-21(11)2)12(23)19-9-5-18-22(6-9)8-25-7-14(15,16)17/h4-6H,3,7-8H2,1-2H3,(H,19,23)
InChIKeyOVIAQQYKRXWAGS-UHFFFAOYSA-N
XLogP1.58
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate (CID 19267232) is ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2cnn(COCC(F)(F)F)c2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate?
The InChIKey is OVIAQQYKRXWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O4/c1-3-26-13(24)11-4-10(20-21(11)2)12(23)19-9-5-18-22(6-9)8-25-7-14(15,16)17/h4-6H,3,7-8H2,1-2H3,(H,19,23).
What are the key properties of ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate?
ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazole-5-carboxylate is sourced from PubChem (CID 19267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).