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

C18H13N5O4 — CID 2952830

IUPAC6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C18H13N5O4/c1-9-15-16(12(8-19)17(20)27-18(15)22-21-9)14-6-5-13(26-14)10-3-2-4-11(7-10)23(24)25/h2-7,16H,20H2,1H3,(H,21,22)
InChIKeySYAOPRRQUMTVHP-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.10
Rot. Bonds3

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

6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2952830) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2952830
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C18H13N5O4/c1-9-15-16(12(8-19)17(20)27-18(15)22-21-9)14-6-5-13(26-14)10-3-2-4-11(7-10)23(24)25/h2-7,16H,20H2,1H3,(H,21,22)
InChIKeySYAOPRRQUMTVHP-UHFFFAOYSA-N
XLogP3.10
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-(furan-2-yl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3128137
6-Amino-4-[5-(2-cyanophenyl)-2-furyl]-3-methyl-1,4-dihydropyrano[2,3-C]pyrazole-5-carbonitrile
CID 650594
6-Amino-3-methyl-4-(5-(p-tolyl)furan-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3737081
6-Amino-4-[5-(4-chlorophenyl)-2-furyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3770471
6-Amino-4-(5-(4-methoxyphenyl)furan-2-yl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3829864
6-Amino-3-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4979266
6-amino-4-[(E)-2-(2-furyl)-1-methylvinyl]-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5291857
6-Amino-4-(5-methyl-2-furyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2908739
6-Amino-3-methyl-4-(5-phenyl-2-furyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4271961
5-amino-3-{1-cyano-2-[5-(2-methyl-5-nitrophenyl)-2-furyl]vinyl}-1H-pyrazole-4-carbonitrile
CID 5337472
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
6-Amino-4-(2-furanyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961870

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2952830) is 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SYAOPRRQUMTVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-9-15-16(12(8-19)17(20)27-18(15)22-21-9)14-6-5-13(26-14)10-3-2-4-11(7-10)23(24)25/h2-7,16H,20H2,1H3,(H,21,22).
What are the key properties of 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 363.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2952830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).