2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C26H21ClN4O3 — CID 86573828

IUPAC2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C26H21ClN4O3/c1-15-22(23-19(14-28)25(29)34-21-9-5-8-20(32)24(21)23)26(33-18-12-10-16(27)11-13-18)31(30-15)17-6-3-2-4-7-17/h2-4,6-7,10-13,23H,5,8-9,29H2,1H3
InChIKeyOFFZLERGTNFFOL-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.44
Rot. Bonds4

About 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 86573828) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID86573828
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C26H21ClN4O3/c1-15-22(23-19(14-28)25(29)34-21-9-5-8-20(32)24(21)23)26(33-18-12-10-16(27)11-13-18)31(30-15)17-6-3-2-4-7-17/h2-4,6-7,10-13,23H,5,8-9,29H2,1H3
InChIKeyOFFZLERGTNFFOL-UHFFFAOYSA-N
XLogP5.44
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841959
(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
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4584013
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(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
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 86573828) is 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OFFZLERGTNFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-15-22(23-19(14-28)25(29)34-21-9-5-8-20(32)24(21)23)26(33-18-12-10-16(27)11-13-18)31(30-15)17-6-3-2-4-7-17/h2-4,6-7,10-13,23H,5,8-9,29H2,1H3.
What are the key properties of 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 472.93 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 86573828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).