(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide

C17H18BrF2N3O2 — CID 19451953

IUPAC(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
SMILESCCn1cc(Br)c(CN(C)C(=O)/C=C\c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C17H18BrF2N3O2/c1-3-23-10-14(18)15(21-23)11-22(2)16(24)9-6-12-4-7-13(8-5-12)25-17(19)20/h4-10,17H,3,11H2,1-2H3/b9-6-
InChIKeyXHHILPNFXPZVRA-TWGQIWQCSA-N
MW414.25 g/mol
LogP3.94
Rot. Bonds7

About (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide

(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide (PubChem CID 19451953) has the molecular formula C17H18BrF2N3O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
PubChem CID19451953
Molecular FormulaC17H18BrF2N3O2
Molecular Weight414.25 g/mol
Exact Mass413.06
IUPAC Name(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
SMILESCCn1cc(Br)c(CN(C)C(=O)/C=C\c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C17H18BrF2N3O2/c1-3-23-10-14(18)15(21-23)11-22(2)16(24)9-6-12-4-7-13(8-5-12)25-17(19)20/h4-10,17H,3,11H2,1-2H3/b9-6-
InChIKeyXHHILPNFXPZVRA-TWGQIWQCSA-N
XLogP3.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide
CID 19449930
(E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
CID 19451883
4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412558
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19347313
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19458393
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451842
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide (CID 19451953) is (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide is CCn1cc(Br)c(CN(C)C(=O)/C=C\c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The InChIKey is XHHILPNFXPZVRA-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2/c1-3-23-10-14(18)15(21-23)11-22(2)16(24)9-6-12-4-7-13(8-5-12)25-17(19)20/h4-10,17H,3,11H2,1-2H3/b9-6-.
What are the key properties of (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide has a molecular weight of 414.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 19451953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).