(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16BrFN4O3 — CID 1006063

IUPAC(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(F)c(Br)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C21H16BrFN4O3/c1-28-15-6-4-11(8-16(15)29-2)19-18-17(10-3-5-14(23)13(22)7-10)12(9-24)20(25)30-21(18)27-26-19/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeySJLOSDFRHORGRH-KRWDZBQOSA-N
MW471.29 g/mol
LogP4.21
Rot. Bonds4

About (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1006063) has the molecular formula C21H16BrFN4O3 and a molecular weight of 471.29 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1006063
Molecular FormulaC21H16BrFN4O3
Molecular Weight471.29 g/mol
Exact Mass470.04
IUPAC Name(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(F)c(Br)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C21H16BrFN4O3/c1-28-15-6-4-11(8-16(15)29-2)19-18-17(10-3-5-14(23)13(22)7-10)12(9-24)20(25)30-21(18)27-26-19/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeySJLOSDFRHORGRH-KRWDZBQOSA-N
XLogP4.21
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
(4R)-6-amino-3-(4-chlorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006069
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
6-amino-4-(3,4-dimethoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330043
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400415
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738
(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1202631
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1006063) is (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(F)c(Br)c2)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SJLOSDFRHORGRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16BrFN4O3/c1-28-15-6-4-11(8-16(15)29-2)19-18-17(10-3-5-14(23)13(22)7-10)12(9-24)20(25)30-21(18)27-26-19/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 471.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1006063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).