(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H18N4O2 — CID 124874114

IUPAC(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC(C)n1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1
InChIInChI=1S/C16H18N4O2/c1-9(2)20-8-10(7-19-20)14-11(6-17)16(18)22-13-5-3-4-12(21)15(13)14/h7-9,14H,3-5,18H2,1-2H3/t14-/m1/s1
InChIKeyCRGDNUWRFOLBSO-CQSZACIVSA-N
MW298.35 g/mol
LogP2.28
Rot. Bonds2

About (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 124874114) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID124874114
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC(C)n1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1
InChIInChI=1S/C16H18N4O2/c1-9(2)20-8-10(7-19-20)14-11(6-17)16(18)22-13-5-3-4-12(21)15(13)14/h7-9,14H,3-5,18H2,1-2H3/t14-/m1/s1
InChIKeyCRGDNUWRFOLBSO-CQSZACIVSA-N
XLogP2.28
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874142
(4S)-2-amino-4-[1-[(1S)-1-ethoxyethyl]pyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124875193
(4R)-2-amino-4-(1-cyclopentylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124875989
(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-(1,4-dimethylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124876954
(4R)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841816
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 132948257
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641032
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 786218

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 124874114) is (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is CC(C)n1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1.
What is the InChIKey of (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CRGDNUWRFOLBSO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9(2)20-8-10(7-19-20)14-11(6-17)16(18)22-13-5-3-4-12(21)15(13)14/h7-9,14H,3-5,18H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 124874114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).