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

C16H14N4O4 — CID 702326

IUPAC(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C16H14N4O4/c1-21-6-10-14-13(8-2-3-11-12(4-8)23-7-22-11)9(5-17)15(18)24-16(14)20-19-10/h2-4,13H,6-7,18H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyPPGRDIIJTRQXQE-ZDUSSCGKSA-N
MW326.31 g/mol
LogP1.50
Rot. Bonds3

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

(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 702326) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID702326
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C16H14N4O4/c1-21-6-10-14-13(8-2-3-11-12(4-8)23-7-22-11)9(5-17)15(18)24-16(14)20-19-10/h2-4,13H,6-7,18H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyPPGRDIIJTRQXQE-ZDUSSCGKSA-N
XLogP1.50
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
(4S)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086266
(4R)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086265
(4R)-6-amino-3-(methoxymethyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845578
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
(4R)-6-amino-4-[4-(diethylamino)phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1275927
(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 939463
6-amino-3-(methoxymethyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5144202
(4R)-6-amino-3-(methoxymethyl)-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845382
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 702326) is (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COCc1[nH]nc2c1[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PPGRDIIJTRQXQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-21-6-10-14-13(8-2-3-11-12(4-8)23-7-22-11)9(5-17)15(18)24-16(14)20-19-10/h2-4,13H,6-7,18H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 326.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 702326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).