(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide

C22H21F2N3O2 — CID 30297757

IUPAC(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C22H21F2N3O2/c1-26(14-18-13-25-27(16-18)15-17-7-3-2-4-8-17)21(28)12-11-19-9-5-6-10-20(19)29-22(23)24/h2-13,16,22H,14-15H2,1H3/b12-11+
InChIKeyCDRQSYDYJDFBAI-VAWYXSNFSA-N
MW397.43 g/mol
LogP4.20
Rot. Bonds8

About (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide

(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide (PubChem CID 30297757) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
PubChem CID30297757
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C22H21F2N3O2/c1-26(14-18-13-25-27(16-18)15-17-7-3-2-4-8-17)21(28)12-11-19-9-5-6-10-20(19)29-22(23)24/h2-13,16,22H,14-15H2,1H3/b12-11+
InChIKeyCDRQSYDYJDFBAI-VAWYXSNFSA-N
XLogP4.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.20
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

N-[(1-benzylpyrazol-4-yl)methyl]-2-methoxy-N-methylbenzamide
CID 31674674
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 134059120
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-phenylbutanamide
CID 51925794
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylbicyclo[1.1.0]butane-1-carboxamide
CID 166427424
N-[(1-benzylpyrazol-4-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
CID 31674136
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636665
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide (CID 30297757) is (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide is CN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
The InChIKey is CDRQSYDYJDFBAI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-26(14-18-13-25-27(16-18)15-17-7-3-2-4-8-17)21(28)12-11-19-9-5-6-10-20(19)29-22(23)24/h2-13,16,22H,14-15H2,1H3/b12-11+.
What are the key properties of (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide?
(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide has a molecular weight of 397.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 30297757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).