3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine

C14H18N4O2 — CID 61212313

IUPAC3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine
SMILESCC(C)(C)Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)9-10-8-13(15)17(16-10)11-4-6-12(7-5-11)18(19)20/h4-8H,9,15H2,1-3H3
InChIKeyKCUHFLPPXXHNNW-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.95
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine

3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine (PubChem CID 61212313) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine
PubChem CID61212313
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine
SMILESCC(C)(C)Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)9-10-8-13(15)17(16-10)11-4-6-12(7-5-11)18(19)20/h4-8H,9,15H2,1-3H3
InChIKeyKCUHFLPPXXHNNW-UHFFFAOYSA-N
XLogP2.95
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624
3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine
CID 79194864
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
1-(4-nitrophenyl)-3-thiophen-2-ylpyrazol-5-amine
CID 43381256
[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
CID 54945175
4-[4-(4-nitrophenyl)imidazol-1-yl]aniline
CID 58324091
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
methanamine;4-nitroaniline
CID 22708932
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42726829

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine (CID 61212313) is 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine is CC(C)(C)Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine?
The InChIKey is KCUHFLPPXXHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)9-10-8-13(15)17(16-10)11-4-6-12(7-5-11)18(19)20/h4-8H,9,15H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine?
3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine has a molecular weight of 274.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine is sourced from PubChem (CID 61212313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).