ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate

C12H19FN4O2 — CID 139498796

IUPACethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C(=C/NCF)N(C)C)c1
InChIInChI=1S/C12H19FN4O2/c1-4-19-12(18)10-5-15-17(7-10)8-11(16(2)3)6-14-9-13/h5-7,14H,4,8-9H2,1-3H3/b11-6-
InChIKeyYUUJWIAOFGXANE-WDZFZDKYSA-N
MW270.31 g/mol
LogP0.98
Rot. Bonds7

About ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate

ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate (PubChem CID 139498796) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate
PubChem CID139498796
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Nameethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C(=C/NCF)N(C)C)c1
InChIInChI=1S/C12H19FN4O2/c1-4-19-12(18)10-5-15-17(7-10)8-11(16(2)3)6-14-9-13/h5-7,14H,4,8-9H2,1-3H3/b11-6-
InChIKeyYUUJWIAOFGXANE-WDZFZDKYSA-N
XLogP0.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
ethyl 1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate hydrochloride
CID 119057109
ethyl 1-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616551
ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
CID 71756324
methyl 1-(azetidin-3-yl)-1H-pyrazole-4-carboxylate; trifluoroacetic acid
CID 165879652
Ethyl 1-(1,1-difluoroprop-2-enyl)pyrazole-4-carboxylate
CID 162419616
ethyl 1-cyclobutyl-1H-pyrazole-4-carboxylate
CID 141184163
ethyl 1-(fluoromethyl)-1H-pyrazole-4-carboxylate
CID 13761618
methyl 1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylate
CID 25247875
Ethyl 1-(tert-butyl)-5-fluoro-1H-pyrazole-4-carboxylate
CID 53302135
ethyl 1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate
CID 59261059
Ethyl 1-(2-fluoroethyl)-1H-pyrazole-4-carboxylate
CID 68380001

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate (CID 139498796) is ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C/C(=C/NCF)N(C)C)c1.
What is the InChIKey of ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate?
The InChIKey is YUUJWIAOFGXANE-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-4-19-12(18)10-5-15-17(7-10)8-11(16(2)3)6-14-9-13/h5-7,14H,4,8-9H2,1-3H3/b11-6-.
What are the key properties of ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate?
ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-(dimethylamino)-3-(fluoromethylamino)prop-2-enyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139498796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).