5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C20H16F3N3O3 — CID 41430533

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)14-4-1-12(2-5-14)10-24-19(27)15-11-25-26-18(15)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,26)
InChIKeyWVPYPUBEIYUTHN-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.80
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 41430533) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID41430533
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)14-4-1-12(2-5-14)10-24-19(27)15-11-25-26-18(15)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,26)
InChIKeyWVPYPUBEIYUTHN-UHFFFAOYSA-N
XLogP3.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824448
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 16602352
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(tetrazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 126800265
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 24640740
5-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824428
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824635
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 41430533) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WVPYPUBEIYUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)14-4-1-12(2-5-14)10-24-19(27)15-11-25-26-18(15)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,26).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 41430533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).