(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H18N4O2 — CID 841959

IUPAC(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1nn(C)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H18N4O2/c1-8-13(9(2)20(3)19-8)14-10(7-17)16(18)22-12-6-4-5-11(21)15(12)14/h14H,4-6,18H2,1-3H3/t14-/m1/s1
InChIKeyPLYDPSBFHBWKOI-CQSZACIVSA-N
MW298.35 g/mol
LogP1.85
Rot. Bonds1

About (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 841959) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID841959
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1nn(C)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H18N4O2/c1-8-13(9(2)20(3)19-8)14-10(7-17)16(18)22-12-6-4-5-11(21)15(12)14/h14H,4-6,18H2,1-3H3/t14-/m1/s1
InChIKeyPLYDPSBFHBWKOI-CQSZACIVSA-N
XLogP1.85
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841816
(4R)-2-amino-4-(1,4-dimethylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124876954
(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874142
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641032
(4S)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641033
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124877634
2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 86573828
(4S)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124878416
(4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124876240
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874114

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 841959) is (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1nn(C)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is PLYDPSBFHBWKOI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-8-13(9(2)20(3)19-8)14-10(7-17)16(18)22-12-6-4-5-11(21)15(12)14/h14H,4-6,18H2,1-3H3/t14-/m1/s1.
What are the key properties of (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 841959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).