(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C25H19N5O5 — CID 51618479

IUPAC(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4C)o2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C25H19N5O5/c1-13-16(4-3-5-18(13)30(31)32)19-10-11-20(34-19)21-17(12-26)24(27)35-25-22(21)23(28-29-25)14-6-8-15(33-2)9-7-14/h3-11,21H,27H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyIBWSYNZKAIZEHP-OAQYLSRUSA-N
MW469.46 g/mol
LogP4.78
Rot. Bonds5

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

(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 51618479) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID51618479
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4C)o2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C25H19N5O5/c1-13-16(4-3-5-18(13)30(31)32)19-10-11-20(34-19)21-17(12-26)24(27)35-25-22(21)23(28-29-25)14-6-8-15(33-2)9-7-14/h3-11,21H,27H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyIBWSYNZKAIZEHP-OAQYLSRUSA-N
XLogP4.78
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.78
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

(4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287756
(4R)-6-amino-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
(4R)-6-amino-4-[5-(4-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006246
6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 17368756
(4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 51618554
(4R)-6-amino-3-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 945986
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
(4R)-6-amino-3-(4-fluorophenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 706341
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
6-amino-3-(4-methoxyphenyl)-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838537
6-amino-3-(4-bromophenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945118

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 51618479) is (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4C)o2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is IBWSYNZKAIZEHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-13-16(4-3-5-18(13)30(31)32)19-10-11-20(34-19)21-17(12-26)24(27)35-25-22(21)23(28-29-25)14-6-8-15(33-2)9-7-14/h3-11,21H,27H2,1-2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 469.46 g/mol, XLogP of 4.78, 5 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-methoxyphenyl)-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 51618479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).