4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile

C16H11N5O2 — CID 102139340

IUPAC4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
SMILESN#Cc1c(N)c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O2/c17-10-14-15(18)16(11-4-2-1-3-5-11)19-20(14)12-6-8-13(9-7-12)21(22)23/h1-9H,18H2
InChIKeyYUGCWFWCMRXQND-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.90
Rot. Bonds3

About 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile

4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile (PubChem CID 102139340) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
PubChem CID102139340
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
SMILESN#Cc1c(N)c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O2/c17-10-14-15(18)16(11-4-2-1-3-5-11)19-20(14)12-6-8-13(9-7-12)21(22)23/h1-9H,18H2
InChIKeyYUGCWFWCMRXQND-UHFFFAOYSA-N
XLogP2.90
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile
CID 53325971
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline
CID 135008918
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518
4-(3-nitrophenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620940
5-(4-nitrophenyl)-10,12-diphenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 25136488

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile?
The IUPAC name of 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile (CID 102139340) is 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile?
The canonical SMILES for 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile is N#Cc1c(N)c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile?
The InChIKey is YUGCWFWCMRXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-10-14-15(18)16(11-4-2-1-3-5-11)19-20(14)12-6-8-13(9-7-12)21(22)23/h1-9H,18H2.
What are the key properties of 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile?
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile is sourced from PubChem (CID 102139340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).