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

C18H21ClN4O2 — CID 124877634

IUPAC(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCCCn1nc(C)c(Cl)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H21ClN4O2/c1-3-4-8-23-17(16(19)10(2)22-23)14-11(9-20)18(21)25-13-7-5-6-12(24)15(13)14/h14H,3-8,21H2,1-2H3/t14-/m0/s1
InChIKeyUFOMBCLXKLKJBX-AWEZNQCLSA-N
MW360.85 g/mol
LogP3.46
Rot. Bonds4

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

(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 124877634) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID124877634
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCCCn1nc(C)c(Cl)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H21ClN4O2/c1-3-4-8-23-17(16(19)10(2)22-23)14-11(9-20)18(21)25-13-7-5-6-12(24)15(13)14/h14H,3-8,21H2,1-2H3/t14-/m0/s1
InChIKeyUFOMBCLXKLKJBX-AWEZNQCLSA-N
XLogP3.46
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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
(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841959
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(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
(4S)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124878416
ethyl 5-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
CID 124876297
ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
CID 124876298
2-amino-4-(1-butan-2-yl-4-chloro-3-methylpyrazol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132765808

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 124877634) is (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCCCn1nc(C)c(Cl)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is UFOMBCLXKLKJBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-3-4-8-23-17(16(19)10(2)22-23)14-11(9-20)18(21)25-13-7-5-6-12(24)15(13)14/h14H,3-8,21H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 360.85 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 124877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).