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

C23H24N4O2 — CID 124874290

IUPAC(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24N4O2/c1-13-19(14(2)27(26-13)15-8-6-5-7-9-15)20-16(12-24)22(25)29-18-11-23(3,4)10-17(28)21(18)20/h5-9,20H,10-11,25H2,1-4H3/t20-/m1/s1
InChIKeyDPTKTERXMIHIGK-HXUWFJFHSA-N
MW388.47 g/mol
LogP3.94
Rot. Bonds2

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

(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 124874290) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID124874290
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24N4O2/c1-13-19(14(2)27(26-13)15-8-6-5-7-9-15)20-16(12-24)22(25)29-18-11-23(3,4)10-17(28)21(18)20/h5-9,20H,10-11,25H2,1-4H3/t20-/m1/s1
InChIKeyDPTKTERXMIHIGK-HXUWFJFHSA-N
XLogP3.94
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878515
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878516
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
(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-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3379028
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 86573828
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124876744
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 124874290) is (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is DPTKTERXMIHIGK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-13-19(14(2)27(26-13)15-8-6-5-7-9-15)20-16(12-24)22(25)29-18-11-23(3,4)10-17(28)21(18)20/h5-9,20H,10-11,25H2,1-4H3/t20-/m1/s1.
What are the key properties of (4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.94, 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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 124874290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).