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

C18H20N4O2 — CID 124876234

IUPAC(4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccnn1C1CCCC1
InChIInChI=1S/C18H20N4O2/c19-10-12-16(13-8-9-21-22(13)11-4-1-2-5-11)17-14(23)6-3-7-15(17)24-18(12)20/h8-9,11,16H,1-7,20H2/t16-/m1/s1
InChIKeyMGEYIAWUSUVTHQ-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.81
Rot. Bonds2

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

(4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 124876234) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID124876234
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccnn1C1CCCC1
InChIInChI=1S/C18H20N4O2/c19-10-12-16(13-8-9-21-22(13)11-4-1-2-5-11)17-14(23)6-3-7-15(17)24-18(12)20/h8-9,11,16H,1-7,20H2/t16-/m1/s1
InChIKeyMGEYIAWUSUVTHQ-MRXNPFEDSA-N
XLogP2.81
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(1-cyclopentylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124875989
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-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(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
(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874142
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874114
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4S)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124878416
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 124876234) is (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccnn1C1CCCC1.
What is the InChIKey of (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MGEYIAWUSUVTHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-10-12-16(13-8-9-21-22(13)11-4-1-2-5-11)17-14(23)6-3-7-15(17)24-18(12)20/h8-9,11,16H,1-7,20H2/t16-/m1/s1.
What are the key properties of (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-cyclopentylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 124876234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).