ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate

C13H18F2N4O2 — CID 139505248

IUPACethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate
SMILESC=CN/C=C(/Cn1cc(C(=O)OCC)c(C(F)F)n1)NC
InChIInChI=1S/C13H18F2N4O2/c1-4-17-6-9(16-3)7-19-8-10(13(20)21-5-2)11(18-19)12(14)15/h4,6,8,12,16-17H,1,5,7H2,2-3H3/b9-6-
InChIKeyRLDGCHSKMZWIMQ-TWGQIWQCSA-N
MW300.31 g/mol
LogP1.79
Rot. Bonds8

About ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate

ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate (PubChem CID 139505248) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate
PubChem CID139505248
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Nameethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate
SMILESC=CN/C=C(/Cn1cc(C(=O)OCC)c(C(F)F)n1)NC
InChIInChI=1S/C13H18F2N4O2/c1-4-17-6-9(16-3)7-19-8-10(13(20)21-5-2)11(18-19)12(14)15/h4,6,8,12,16-17H,1,5,7H2,2-3H3/b9-6-
InChIKeyRLDGCHSKMZWIMQ-TWGQIWQCSA-N
XLogP1.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate (CID 139505248) is ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate is C=CN/C=C(/Cn1cc(C(=O)OCC)c(C(F)F)n1)NC.
What is the InChIKey of ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate?
The InChIKey is RLDGCHSKMZWIMQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-4-17-6-9(16-3)7-19-8-10(13(20)21-5-2)11(18-19)12(14)15/h4,6,8,12,16-17H,1,5,7H2,2-3H3/b9-6-.
What are the key properties of ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate?
ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139505248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).