(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C22H19BrN4O2 — CID 1041826

IUPAC(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C22H19BrN4O2/c1-3-28-18-10-9-14(23)11-16(18)20-17(12-24)21(25)29-22-19(20)13(2)26-27(22)15-7-5-4-6-8-15/h4-11,20H,3,25H2,1-2H3/t20-/m1/s1
InChIKeyPQVUSVXUGQCLFW-HXUWFJFHSA-N
MW451.32 g/mol
LogP4.56
Rot. Bonds4

About (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1041826) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID1041826
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C22H19BrN4O2/c1-3-28-18-10-9-14(23)11-16(18)20-17(12-24)21(25)29-22-19(20)13(2)26-27(22)15-7-5-4-6-8-15/h4-11,20H,3,25H2,1-2H3/t20-/m1/s1
InChIKeyPQVUSVXUGQCLFW-HXUWFJFHSA-N
XLogP4.56
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate
CID 1314330
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
6-amino-3-methyl-1-phenyl-4-quinolin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3154849
6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1041826) is (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is PQVUSVXUGQCLFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-3-28-18-10-9-14(23)11-16(18)20-17(12-24)21(25)29-22-19(20)13(2)26-27(22)15-7-5-4-6-8-15/h4-11,20H,3,25H2,1-2H3/t20-/m1/s1.
What are the key properties of (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1041826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).