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

C19H13F3N4O2S — CID 142445957

IUPAC6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2S/c1-27-12-5-4-9(7-11(12)19(20,21)22)14-10(8-23)17(24)28-18-15(14)16(25-26-18)13-3-2-6-29-13/h2-7,14H,24H2,1H3,(H,25,26)
InChIKeyFDXWVLHSIVAQIZ-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.38
Rot. Bonds3

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

6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 142445957) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID142445957
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2S/c1-27-12-5-4-9(7-11(12)19(20,21)22)14-10(8-23)17(24)28-18-15(14)16(25-26-18)13-3-2-6-29-13/h2-7,14H,24H2,1H3,(H,25,26)
InChIKeyFDXWVLHSIVAQIZ-UHFFFAOYSA-N
XLogP4.38
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 142445957) is 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1C(F)(F)F.
What is the InChIKey of 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is FDXWVLHSIVAQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c1-27-12-5-4-9(7-11(12)19(20,21)22)14-10(8-23)17(24)28-18-15(14)16(25-26-18)13-3-2-6-29-13/h2-7,14H,24H2,1H3,(H,25,26).
What are the key properties of 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 418.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 142445957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).