(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C21H19F2N3O3 — CID 8622969

IUPAC(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H19F2N3O3/c1-28-18-13-15(7-9-17(18)29-21(22)23)8-10-20(27)25-19-11-12-24-26(19)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3,(H,25,27)/b10-8+
InChIKeyCASLFGIYSGQKEN-CSKARUKUSA-N
MW399.40 g/mol
LogP4.19
Rot. Bonds8

About (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 8622969) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID8622969
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H19F2N3O3/c1-28-18-13-15(7-9-17(18)29-21(22)23)8-10-20(27)25-19-11-12-24-26(19)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3,(H,25,27)/b10-8+
InChIKeyCASLFGIYSGQKEN-CSKARUKUSA-N
XLogP4.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30884903
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965
N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037
4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 78806598
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 8622969) is (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OC(F)F.
What is the InChIKey of (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is CASLFGIYSGQKEN-CSKARUKUSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-28-18-13-15(7-9-17(18)29-21(22)23)8-10-20(27)25-19-11-12-24-26(19)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3,(H,25,27)/b10-8+.
What are the key properties of (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 399.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 8622969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).