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

C27H22N4O3 — CID 1397745

IUPAC(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccccc4)cc2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C27H22N4O3/c1-32-21-9-5-8-19(14-21)25-24-23(22(15-28)26(29)34-27(24)31-30-25)18-10-12-20(13-11-18)33-16-17-6-3-2-4-7-17/h2-14,23H,16,29H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyPDOITJNFQATBHE-QHCPKHFHSA-N
MW450.50 g/mol
LogP4.88
Rot. Bonds6

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

(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1397745) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1397745
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccccc4)cc2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C27H22N4O3/c1-32-21-9-5-8-19(14-21)25-24-23(22(15-28)26(29)34-27(24)31-30-25)18-10-12-20(13-11-18)33-16-17-6-3-2-4-7-17/h2-14,23H,16,29H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyPDOITJNFQATBHE-QHCPKHFHSA-N
XLogP4.88
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
6-amino-4-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3814864
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 3814911
(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 51617689
(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
(4R)-6-amino-4-(2,3-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401383
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1397745) is (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccccc4)cc2)C(C#N)=C(N)O3)c1.
What is the InChIKey of (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PDOITJNFQATBHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-32-21-9-5-8-19(14-21)25-24-23(22(15-28)26(29)34-27(24)31-30-25)18-10-12-20(13-11-18)33-16-17-6-3-2-4-7-17/h2-14,23H,16,29H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 450.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1397745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).