6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H13F3N4O3 — CID 3139854

IUPAC6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N4O3/c22-21(23,24)12-4-1-10(2-5-12)16-13(8-25)19(26)31-20-17(16)18(27-28-20)11-3-6-14-15(7-11)30-9-29-14/h1-7,16H,9,26H2,(H,27,28)
InChIKeyLKPZGDTVZOPLSC-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.04
Rot. Bonds2

About 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3139854) has the molecular formula C21H13F3N4O3 and a molecular weight of 426.35 g/mol. Its IUPAC name is 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3139854
Molecular FormulaC21H13F3N4O3
Molecular Weight426.35 g/mol
Exact Mass426.09
IUPAC Name6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N4O3/c22-21(23,24)12-4-1-10(2-5-12)16-13(8-25)19(26)31-20-17(16)18(27-28-20)11-3-6-14-15(7-11)30-9-29-14/h1-7,16H,9,26H2,(H,27,28)
InChIKeyLKPZGDTVZOPLSC-UHFFFAOYSA-N
XLogP4.04
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3139854) is 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is LKPZGDTVZOPLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O3/c22-21(23,24)12-4-1-10(2-5-12)16-13(8-25)19(26)31-20-17(16)18(27-28-20)11-3-6-14-15(7-11)30-9-29-14/h1-7,16H,9,26H2,(H,27,28).
What are the key properties of 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 426.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(1,3-benzodioxol-5-yl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3139854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).