(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C16H13F6N3O — CID 75364057

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(CNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H13F6N3O/c1-25-9-11(8-24-25)7-23-14(26)3-2-10-4-12(15(17,18)19)6-13(5-10)16(20,21)22/h2-6,8-9H,7H2,1H3,(H,23,26)/b3-2+
InChIKeyMMOVWTCSORPWGU-NSCUHMNNSA-N
MW377.29 g/mol
LogP3.79
Rot. Bonds4

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 75364057) has the molecular formula C16H13F6N3O and a molecular weight of 377.29 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID75364057
Molecular FormulaC16H13F6N3O
Molecular Weight377.29 g/mol
Exact Mass377.10
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(CNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H13F6N3O/c1-25-9-11(8-24-25)7-23-14(26)3-2-10-4-12(15(17,18)19)6-13(5-10)16(20,21)22/h2-6,8-9H,7H2,1H3,(H,23,26)/b3-2+
InChIKeyMMOVWTCSORPWGU-NSCUHMNNSA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267637
4-chloro-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267927
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]pyrazole-5-carboxamide
CID 19336777
1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
CID 47955967
3-[3,5-bis(trifluoromethyl)phenyl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 71888429
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55747042
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 75364057) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is Cn1cc(CNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is MMOVWTCSORPWGU-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13F6N3O/c1-25-9-11(8-24-25)7-23-14(26)3-2-10-4-12(15(17,18)19)6-13(5-10)16(20,21)22/h2-6,8-9H,7H2,1H3,(H,23,26)/b3-2+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 377.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 75364057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).