(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H19BrN4O4 — CID 1044687

IUPAC(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc(Br)c1O
InChIInChI=1S/C22H19BrN4O4/c1-3-30-16-9-12(8-15(23)20(16)28)17-14(10-24)21(25)31-22-18(17)19(26-27-22)11-4-6-13(29-2)7-5-11/h4-9,17,28H,3,25H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyKBPHCASDJDMABJ-KRWDZBQOSA-N
MW483.32 g/mol
LogP4.17
Rot. Bonds5

About (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1044687) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1044687
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc(Br)c1O
InChIInChI=1S/C22H19BrN4O4/c1-3-30-16-9-12(8-15(23)20(16)28)17-14(10-24)21(25)31-22-18(17)19(26-27-22)11-4-6-13(29-2)7-5-11/h4-9,17,28H,3,25H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyKBPHCASDJDMABJ-KRWDZBQOSA-N
XLogP4.17
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373
(4R)-6-amino-4-(4-bromophenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993591
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1214296
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844201
6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3982673
6-amino-3-(4-propoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4517670
6-amino-3-(4-ethoxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4640767
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40572658
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1044687) is (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc(Br)c1O.
What is the InChIKey of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KBPHCASDJDMABJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-3-30-16-9-12(8-15(23)20(16)28)17-14(10-24)21(25)31-22-18(17)19(26-27-22)11-4-6-13(29-2)7-5-11/h4-9,17,28H,3,25H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 483.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1044687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).