4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide

C16H16F2N4O3 — CID 19412558

IUPAC4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)/C=C\c2ccc(OC(F)F)cc2)c(C(N)=O)n1
InChIInChI=1S/C16H16F2N4O3/c1-2-22-9-12(14(21-22)15(19)24)20-13(23)8-5-10-3-6-11(7-4-10)25-16(17)18/h3-9,16H,2H2,1H3,(H2,19,24)(H,20,23)/b8-5-
InChIKeyUBZXSIMHMCSLSN-YVMONPNESA-N
MW350.33 g/mol
LogP2.26
Rot. Bonds7

About 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide

4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 19412558) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide
PubChem CID19412558
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)/C=C\c2ccc(OC(F)F)cc2)c(C(N)=O)n1
InChIInChI=1S/C16H16F2N4O3/c1-2-22-9-12(14(21-22)15(19)24)20-13(23)8-5-10-3-6-11(7-4-10)25-16(17)18/h3-9,16H,2H2,1H3,(H2,19,24)(H,20,23)/b8-5-
InChIKeyUBZXSIMHMCSLSN-YVMONPNESA-N
XLogP2.26
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(difluoromethoxy)phenyl]-N-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19394362
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 7923768
(E)-N-(2-tert-butylphenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7920115
(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
CID 19451953
1-ethyl-N-methyl-4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]pyrazole-3-carboxamide
CID 19410718
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(E)-N-(5-chloro-2-fluorophenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 8759050
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7914580
N-(2-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 3916124
(Z)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19409192
(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19347313
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8502468

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide (CID 19412558) is 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)/C=C\c2ccc(OC(F)F)cc2)c(C(N)=O)n1.
What is the InChIKey of 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is UBZXSIMHMCSLSN-YVMONPNESA-N. The full InChI is InChI=1S/C16H16F2N4O3/c1-2-22-9-12(14(21-22)15(19)24)20-13(23)8-5-10-3-6-11(7-4-10)25-16(17)18/h3-9,16H,2H2,1H3,(H2,19,24)(H,20,23)/b8-5-.
What are the key properties of 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide?
4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 350.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19412558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).