6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C25H23N5O3S — CID 2952452

IUPAC6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCc1[nH]nc2c1C(c1ccc(OC)c(CSc3nc4ccccc4o3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C25H23N5O3S/c1-3-6-18-22-21(16(12-26)23(27)33-24(22)30-29-18)14-9-10-19(31-2)15(11-14)13-34-25-28-17-7-4-5-8-20(17)32-25/h4-5,7-11,21H,3,6,13,27H2,1-2H3,(H,29,30)
InChIKeyKULFMVDOGMBUHP-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.02
Rot. Bonds7

About 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2952452) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2952452
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCc1[nH]nc2c1C(c1ccc(OC)c(CSc3nc4ccccc4o3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C25H23N5O3S/c1-3-6-18-22-21(16(12-26)23(27)33-24(22)30-29-18)14-9-10-19(31-2)15(11-14)13-34-25-28-17-7-4-5-8-20(17)32-25/h4-5,7-11,21H,3,6,13,27H2,1-2H3,(H,29,30)
InChIKeyKULFMVDOGMBUHP-UHFFFAOYSA-N
XLogP5.02
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2952452) is 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCc1[nH]nc2c1C(c1ccc(OC)c(CSc3nc4ccccc4o3)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KULFMVDOGMBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-3-6-18-22-21(16(12-26)23(27)33-24(22)30-29-18)14-9-10-19(31-2)15(11-14)13-34-25-28-17-7-4-5-8-20(17)32-25/h4-5,7-11,21H,3,6,13,27H2,1-2H3,(H,29,30).
What are the key properties of 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 473.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2952452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).