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

C20H17N5O3 — CID 1046393

IUPAC(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)ccc1O
InChIInChI=1S/C20H17N5O3/c1-2-27-15-8-11(5-6-14(15)26)16-13(9-21)19(22)28-20-17(16)18(24-25-20)12-4-3-7-23-10-12/h3-8,10,16,26H,2,22H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyPSEMKGPRYYTIAY-INIZCTEOSA-N
MW375.39 g/mol
LogP2.79
Rot. Bonds4

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

(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1046393) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1046393
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)ccc1O
InChIInChI=1S/C20H17N5O3/c1-2-27-15-8-11(5-6-14(15)26)16-13(9-21)19(22)28-20-17(16)18(24-25-20)12-4-3-7-23-10-12/h3-8,10,16,26H,2,22H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyPSEMKGPRYYTIAY-INIZCTEOSA-N
XLogP2.79
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-ethoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7236449
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-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
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
(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400415
(4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28701247
6-amino-3-(4-ethoxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4640767
6-amino-4-[4-(2-methylimidazol-1-yl)phenyl]-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 135133238
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738
(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-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1046393) is (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)ccc1O.
What is the InChIKey of (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PSEMKGPRYYTIAY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-2-27-15-8-11(5-6-14(15)26)16-13(9-21)19(22)28-20-17(16)18(24-25-20)12-4-3-7-23-10-12/h3-8,10,16,26H,2,22H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.79, 4 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-ethoxy-4-hydroxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1046393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).