(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C16H17ClN4O2 — CID 124876744

IUPAC(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCn1cc(Cl)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C16H17ClN4O2/c1-16(2)4-10(22)13-11(5-16)23-15(19)8(6-18)12(13)14-9(17)7-21(3)20-14/h7,12H,4-5,19H2,1-3H3/t12-/m1/s1
InChIKeyPINXIMMBFIXXRA-GFCCVEGCSA-N
MW332.79 g/mol
LogP2.52
Rot. Bonds1

About (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 124876744) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID124876744
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCn1cc(Cl)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C16H17ClN4O2/c1-16(2)4-10(22)13-11(5-16)23-15(19)8(6-18)12(13)14-9(17)7-21(3)20-14/h7,12H,4-5,19H2,1-3H3/t12-/m1/s1
InChIKeyPINXIMMBFIXXRA-GFCCVEGCSA-N
XLogP2.52
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3137546
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate
CID 53277541
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878516
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878515

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 124876744) is (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cn1cc(Cl)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)n1.
What is the InChIKey of (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is PINXIMMBFIXXRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-16(2)4-10(22)13-11(5-16)23-15(19)8(6-18)12(13)14-9(17)7-21(3)20-14/h7,12H,4-5,19H2,1-3H3/t12-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 2.52, 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-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 124876744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).