(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H14BrN5O3 — CID 1214296

IUPAC(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc(Br)c1O
InChIInChI=1S/C19H14BrN5O3/c1-27-13-6-10(5-12(20)17(13)26)14-11(7-21)18(22)28-19-15(14)16(24-25-19)9-3-2-4-23-8-9/h2-6,8,14,26H,22H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyNWNLRDVWXIEGSG-AWEZNQCLSA-N
MW440.26 g/mol
LogP3.17
Rot. Bonds3

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

(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1214296) has the molecular formula C19H14BrN5O3 and a molecular weight of 440.26 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1214296
Molecular FormulaC19H14BrN5O3
Molecular Weight440.26 g/mol
Exact Mass439.03
IUPAC Name(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc(Br)c1O
InChIInChI=1S/C19H14BrN5O3/c1-27-13-6-10(5-12(20)17(13)26)14-11(7-21)18(22)28-19-15(14)16(24-25-19)9-3-2-4-23-8-9/h2-6,8,14,26H,22H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyNWNLRDVWXIEGSG-AWEZNQCLSA-N
XLogP3.17
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044687
(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1046393
6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3982673
(4S)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40572658
6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4544992
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
(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-3-(2,5-dimethoxyphenyl)-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087959
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 4268414

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc(Br)c1O.
What is the InChIKey of (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NWNLRDVWXIEGSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14BrN5O3/c1-27-13-6-10(5-12(20)17(13)26)14-11(7-21)18(22)28-19-15(14)16(24-25-19)9-3-2-4-23-8-9/h2-6,8,14,26H,22H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 440.26 g/mol, XLogP of 3.17, 3 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-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1214296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).