ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate

C16H19F2N3O3 — CID 150661130

IUPACethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(C)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H19F2N3O3/c1-4-24-15(23)11-7-5-6-8-16(11,2)19-14(22)10-9-21(3)20-12(10)13(17)18/h5-9,11,13H,4H2,1-3H3,(H,19,22)
InChIKeyJDXDLXYNUYOUGD-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.15
Rot. Bonds5

About ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate

ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 150661130) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID150661130
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Nameethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(C)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H19F2N3O3/c1-4-24-15(23)11-7-5-6-8-16(11,2)19-14(22)10-9-21(3)20-12(10)13(17)18/h5-9,11,13H,4H2,1-3H3,(H,19,22)
InChIKeyJDXDLXYNUYOUGD-UHFFFAOYSA-N
XLogP2.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 150661130) is ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1(C)NC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JDXDLXYNUYOUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-4-24-15(23)11-7-5-6-8-16(11,2)19-14(22)10-9-21(3)20-12(10)13(17)18/h5-9,11,13H,4H2,1-3H3,(H,19,22).
What are the key properties of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 150661130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).