6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H15N5O3 — CID 2835010

IUPAC6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H15N5O3/c1-12-17-18(13-6-5-9-15(10-13)25(26)27)16(11-21)19(22)28-20(17)24(23-12)14-7-3-2-4-8-14/h2-10,18H,22H2,1H3
InChIKeyIKKPQOGZZKYVQV-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.31
Rot. Bonds3

About 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2835010) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2835010
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H15N5O3/c1-12-17-18(13-6-5-9-15(10-13)25(26)27)16(11-21)19(22)28-20(17)24(23-12)14-7-3-2-4-8-14/h2-10,18H,22H2,1H3
InChIKeyIKKPQOGZZKYVQV-UHFFFAOYSA-N
XLogP3.31
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}, {'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-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2835010) is 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IKKPQOGZZKYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-12-17-18(13-6-5-9-15(10-13)25(26)27)16(11-21)19(22)28-20(17)24(23-12)14-7-3-2-4-8-14/h2-10,18H,22H2,1H3.
What are the key properties of 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 373.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2835010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).