6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H12ClF3N4O2 — CID 3158961

IUPAC6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C19H12ClF3N4O2/c1-8-15-16(10(7-24)17(25)29-18(15)27-26-8)14-5-4-13(28-14)9-2-3-12(20)11(6-9)19(21,22)23/h2-6,16H,25H2,1H3,(H,26,27)
InChIKeyDNNHESPZSFFVFY-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.87
Rot. Bonds2

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

6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3158961) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3158961
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C19H12ClF3N4O2/c1-8-15-16(10(7-24)17(25)29-18(15)27-26-8)14-5-4-13(28-14)9-2-3-12(20)11(6-9)19(21,22)23/h2-6,16H,25H2,1H3,(H,26,27)
InChIKeyDNNHESPZSFFVFY-UHFFFAOYSA-N
XLogP4.87
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3158961) is 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is DNNHESPZSFFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c1-8-15-16(10(7-24)17(25)29-18(15)27-26-8)14-5-4-13(28-14)9-2-3-12(20)11(6-9)19(21,22)23/h2-6,16H,25H2,1H3,(H,26,27).
What are the key properties of 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 420.78 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).