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

C16H16N4O2 — CID 950005

IUPAC(4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H16N4O2/c1-21-9-13-14-11(7-10-5-3-2-4-6-10)12(8-17)15(18)22-16(14)20-19-13/h2-6,11H,7,9,18H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXMMIHGVPRPQJGQ-NSHDSACASA-N
MW296.33 g/mol
LogP1.97
Rot. Bonds4

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

(4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 950005) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID950005
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H16N4O2/c1-21-9-13-14-11(7-10-5-3-2-4-6-10)12(8-17)15(18)22-16(14)20-19-13/h2-6,11H,7,9,18H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXMMIHGVPRPQJGQ-NSHDSACASA-N
XLogP1.97
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40773409
6-amino-4-benzyl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644636
(4R)-6-amino-3-(methoxymethyl)-4-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 949456
(4R)-6-amino-4-benzyl-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6546788
6-amino-3-(methoxymethyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5144202
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
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700
(4R)-6-amino-4-(2,6-difluorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 95196354
(4R)-6-amino-3-(methoxymethyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845578
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
(4R)-6-amino-4-(2,3-difluorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 95982264
(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 939463

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 950005) is (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COCc1[nH]nc2c1[C@@H](Cc1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XMMIHGVPRPQJGQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-9-13-14-11(7-10-5-3-2-4-6-10)12(8-17)15(18)22-16(14)20-19-13/h2-6,11H,7,9,18H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-benzyl-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).