2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C19H12N6O2 — CID 171905514

IUPAC2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)nn2c(-c3ccc([N+](=O)[O-])cc3)ccnc12
InChIInChI=1S/C19H12N6O2/c20-12-16-18(22-14-4-2-1-3-5-14)23-24-17(10-11-21-19(16)24)13-6-8-15(9-7-13)25(26)27/h1-11H,(H,22,23)
InChIKeyKYWUTNAXADHACH-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.92
Rot. Bonds4

About 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 171905514) has the molecular formula C19H12N6O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID171905514
Molecular FormulaC19H12N6O2
Molecular Weight356.35 g/mol
Exact Mass356.10
IUPAC Name2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)nn2c(-c3ccc([N+](=O)[O-])cc3)ccnc12
InChIInChI=1S/C19H12N6O2/c20-12-16-18(22-14-4-2-1-3-5-14)23-24-17(10-11-21-19(16)24)13-6-8-15(9-7-13)25(26)27/h1-11H,(H,22,23)
InChIKeyKYWUTNAXADHACH-UHFFFAOYSA-N
XLogP3.92
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 171905514) is 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(Nc2ccccc2)nn2c(-c3ccc([N+](=O)[O-])cc3)ccnc12.
What is the InChIKey of 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KYWUTNAXADHACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2/c20-12-16-18(22-14-4-2-1-3-5-14)23-24-17(10-11-21-19(16)24)13-6-8-15(9-7-13)25(26)27/h1-11H,(H,22,23).
What are the key properties of 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 356.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171905514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).