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

C14H11N5O3 — CID 2813678

IUPAC6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
InChIKeyWNWHVQRUCQSWIO-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.84
Rot. Bonds2

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

6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2813678) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2813678
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
InChIKeyWNWHVQRUCQSWIO-UHFFFAOYSA-N
XLogP1.84
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2813678) is 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WNWHVQRUCQSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18).
What are the key properties of 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 297.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2813678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).