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

C14H14N4O2 — CID 124874142

IUPAC(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCn1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1
InChIInChI=1S/C14H14N4O2/c1-18-7-8(6-17-18)12-9(5-15)14(16)20-11-4-2-3-10(19)13(11)12/h6-7,12H,2-4,16H2,1H3/t12-/m1/s1
InChIKeyCTXLSIKRWGPBJZ-GFCCVEGCSA-N
MW270.29 g/mol
LogP1.23
Rot. Bonds1

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

(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 124874142) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID124874142
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCn1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1
InChIInChI=1S/C14H14N4O2/c1-18-7-8(6-17-18)12-9(5-15)14(16)20-11-4-2-3-10(19)13(11)12/h6-7,12H,2-4,16H2,1H3/t12-/m1/s1
InChIKeyCTXLSIKRWGPBJZ-GFCCVEGCSA-N
XLogP1.23
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874114
(4R)-2-amino-4-(1-cyclopentylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124875989
(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-(1,4-dimethylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124876954
(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-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641032
methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
CID 132776826
(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841959
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
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-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 124874142) is (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cn1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1.
What is the InChIKey of (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CTXLSIKRWGPBJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-18-7-8(6-17-18)12-9(5-15)14(16)20-11-4-2-3-10(19)13(11)12/h6-7,12H,2-4,16H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 270.29 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 124874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).