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

C21H18N4O3 — CID 1401783

IUPAC(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2cccc(OC)c2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H18N4O3/c1-26-14-7-3-5-12(9-14)17-16(11-22)20(23)28-21-18(17)19(24-25-21)13-6-4-8-15(10-13)27-2/h3-10,17H,23H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyVAMVQWYALDNEGO-KRWDZBQOSA-N
MW374.40 g/mol
LogP3.31
Rot. Bonds4

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

(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1401783) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1401783
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2cccc(OC)c2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H18N4O3/c1-26-14-7-3-5-12(9-14)17-16(11-22)20(23)28-21-18(17)19(24-25-21)13-6-4-8-15(10-13)27-2/h3-10,17H,23H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyVAMVQWYALDNEGO-KRWDZBQOSA-N
XLogP3.31
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
(4R)-6-amino-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400252
(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-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
6-amino-3-(2-fluorophenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4258752
(4S)-6-amino-4-(3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087851
(4R)-6-amino-3-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 945986
(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397745
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
[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-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1401783) is (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cccc(-c2[nH]nc3c2[C@@H](c2cccc(OC)c2)C(C#N)=C(N)O3)c1.
What is the InChIKey of (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is VAMVQWYALDNEGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-26-14-7-3-5-12(9-14)17-16(11-22)20(23)28-21-18(17)19(24-25-21)13-6-4-8-15(10-13)27-2/h3-10,17H,23H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1401783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).