4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C20H18F3N3O2S — CID 55509727

IUPAC4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H18F3N3O2S/c1-3-9-25(12-16-8-5-10-29-16)19(27)18-17(28-2)13-26(24-18)15-7-4-6-14(11-15)20(21,22)23/h3-8,10-11,13H,1,9,12H2,2H3
InChIKeyVRTUNKGHOFKUDC-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.79
Rot. Bonds7

About 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 55509727) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID55509727
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H18F3N3O2S/c1-3-9-25(12-16-8-5-10-29-16)19(27)18-17(28-2)13-26(24-18)15-7-4-6-14(11-15)20(21,22)23/h3-8,10-11,13H,1,9,12H2,2H3
InChIKeyVRTUNKGHOFKUDC-UHFFFAOYSA-N
XLogP4.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622491
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 55511006
4-methoxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55897553
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 56807375
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55577176
N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 5171493
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
N-[4-(ethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55802087
4-methoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55613810
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 55438026
methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
CID 55509890
N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 55509727) is 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is C=CCN(Cc1cccs1)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is VRTUNKGHOFKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-3-9-25(12-16-8-5-10-29-16)19(27)18-17(28-2)13-26(24-18)15-7-4-6-14(11-15)20(21,22)23/h3-8,10-11,13H,1,9,12H2,2H3.
What are the key properties of 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55509727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).