(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C24H22N6O4 — CID 92695000

IUPAC(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C24H22N6O4/c1-14-2-4-15(5-3-14)22-21-20(17(13-25)23(26)34-24(21)28-27-22)16-6-7-18(19(12-16)30(31)32)29-8-10-33-11-9-29/h2-7,12,20H,8-11,26H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeySCCYWSLFLHNBQC-FQEVSTJZSA-N
MW458.48 g/mol
LogP3.35
Rot. Bonds4

About (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 92695000) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID92695000
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C24H22N6O4/c1-14-2-4-15(5-3-14)22-21-20(17(13-25)23(26)34-24(21)28-27-22)16-6-7-18(19(12-16)30(31)32)29-8-10-33-11-9-29/h2-7,12,20H,8-11,26H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeySCCYWSLFLHNBQC-FQEVSTJZSA-N
XLogP3.35
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-(4-methoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4069198
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1224991
(4S)-6-amino-4-(4-ethylphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212687
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844201
[3-[(4R)-6-amino-5-cyano-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate
CID 1044631
[4-[6-amino-3-(4-bromophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] morpholine-4-carboxylate
CID 3482166
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844800
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
(4S)-6-amino-4-(2-hydroxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7831953
(4R)-6-amino-3-(3,4-dimethylphenyl)-4-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006228

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 92695000) is (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SCCYWSLFLHNBQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-14-2-4-15(5-3-14)22-21-20(17(13-25)23(26)34-24(21)28-27-22)16-6-7-18(19(12-16)30(31)32)29-8-10-33-11-9-29/h2-7,12,20H,8-11,26H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 458.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 92695000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).