N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C20H16F3N3O3 — CID 42687012

IUPACN-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1[nH]nc(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O3/c1-2-14-18(24-19(27)12-6-7-15-16(9-12)29-10-28-15)17(26-25-14)11-4-3-5-13(8-11)20(21,22)23/h3-9H,2,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyMDIHUMMVDGDBJX-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.64
Rot. Bonds4

About N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42687012) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID42687012
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC NameN-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1[nH]nc(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O3/c1-2-14-18(24-19(27)12-6-7-15-16(9-12)29-10-28-15)17(26-25-14)11-4-3-5-13(8-11)20(21,22)23/h3-9H,2,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyMDIHUMMVDGDBJX-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685984
N-[3-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 42686326
N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 42873998
N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 51361186
N-(3-phenyl-5-propyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 42686462
N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-thiophen-2-ylacetamide
CID 42874049
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
4-fluoro-N-[3-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]benzamide
CID 42686304
1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42687479

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 42687012) is N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is CCc1[nH]nc(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MDIHUMMVDGDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-14-18(24-19(27)12-6-7-15-16(9-12)29-10-28-15)17(26-25-14)11-4-3-5-13(8-11)20(21,22)23/h3-9H,2,10H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42687012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).