(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

C19H21F4N3O3 — CID 94636665

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C19H21F4N3O3/c1-12(2)26(11-13-9-24-25(3)10-13)17(27)7-5-14-4-6-15(28-18(20)21)8-16(14)29-19(22)23/h4-10,12,18-19H,11H2,1-3H3/b7-5+
InChIKeyDIDUVPJHHCMQAT-FNORWQNLSA-N
MW415.39 g/mol
LogP4.07
Rot. Bonds9

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 94636665) has the molecular formula C19H21F4N3O3 and a molecular weight of 415.39 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
PubChem CID94636665
Molecular FormulaC19H21F4N3O3
Molecular Weight415.39 g/mol
Exact Mass415.15
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C19H21F4N3O3/c1-12(2)26(11-13-9-24-25(3)10-13)17(27)7-5-14-4-6-15(28-18(20)21)8-16(14)29-19(22)23/h4-10,12,18-19H,11H2,1-3H3/b7-5+
InChIKeyDIDUVPJHHCMQAT-FNORWQNLSA-N
XLogP4.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636625
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 55903803
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480899
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34984603
(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
CID 30297757
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 55812236
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N,N-bis(furan-2-ylmethyl)prop-2-enamide
CID 55360216
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 134059120
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (CID 94636665) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is DIDUVPJHHCMQAT-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21F4N3O3/c1-12(2)26(11-13-9-24-25(3)10-13)17(27)7-5-14-4-6-15(28-18(20)21)8-16(14)29-19(22)23/h4-10,12,18-19H,11H2,1-3H3/b7-5+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 415.39 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 94636665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).