3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

C11H13N3O2 — CID 142039510

IUPAC3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1
InChIInChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-6,9H,7H2,1-2H3
InChIKeyFHGUEFSDUJRPNP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.57
Rot. Bonds2

About 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 142039510) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID142039510
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1
InChIInChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-6,9H,7H2,1-2H3
InChIKeyFHGUEFSDUJRPNP-UHFFFAOYSA-N
XLogP2.57
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Picrolonic acid
CID 68369
N,N-Dimethyl-4-nitroaniline
CID 7491
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-
CID 80816
N,N-Diethyl-4-nitrobenzenamine
CID 75185
N-Methyl-4-nitro-N-nitrosobenzenamine
CID 13671
1-(4-Nitrophenyl)pyrrolidine
CID 352305
N-butyl-N-methyl-4-nitroaniline
CID 3547882
1-(4-Nitrophenyl)-4,5-dihydrotriazole
CID 101360
N-Cyanomethyl-N-methyl-4-nitroaniline
CID 19889016
3-methyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 3095685
3-tert-butyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 4588891
3,5,5-Trimethyl-1-(4-nitro-phenyl)-4,5-dihydro-1H-pyrazole
CID 4651438

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 142039510) is 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1.
What is the InChIKey of 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is FHGUEFSDUJRPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-6,9H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 219.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 142039510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).