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

C20H25ClN4O2 — CID 132765808

IUPAC2-amino-4-(1-butan-2-yl-4-chloro-3-methylpyrazol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCC(C)n1nc(C)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25ClN4O2/c1-6-10(2)25-18(17(21)11(3)24-25)15-12(9-22)19(23)27-14-8-20(4,5)7-13(26)16(14)15/h10,15H,6-8,23H2,1-5H3
InChIKeyRNBXVRIPIGWMOT-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.27
Rot. Bonds3

About 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

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 (PubChem CID 132765808) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-(1-butan-2-yl-4-chloro-3-methylpyrazol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID132765808
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-amino-4-(1-butan-2-yl-4-chloro-3-methylpyrazol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCC(C)n1nc(C)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25ClN4O2/c1-6-10(2)25-18(17(21)11(3)24-25)15-12(9-22)19(23)27-14-8-20(4,5)7-13(26)16(14)15/h10,15H,6-8,23H2,1-5H3
InChIKeyRNBXVRIPIGWMOT-UHFFFAOYSA-N
XLogP4.27
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.27
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-(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-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124874290
(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124877634
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)n1nc(C)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is RNBXVRIPIGWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-6-10(2)25-18(17(21)11(3)24-25)15-12(9-22)19(23)27-14-8-20(4,5)7-13(26)16(14)15/h10,15H,6-8,23H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 388.90 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132765808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).