1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole

C18H17N3O2 — CID 1322728

IUPAC1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O2/c1-13-18(16-9-6-10-17(11-16)21(22)23)14(2)20(19-13)12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3
InChIKeyKGUAKVMUCCQJIK-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.12
Rot. Bonds4

About 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole

1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole (PubChem CID 1322728) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
PubChem CID1322728
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O2/c1-13-18(16-9-6-10-17(11-16)21(22)23)14(2)20(19-13)12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3
InChIKeyKGUAKVMUCCQJIK-UHFFFAOYSA-N
XLogP4.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.12
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

1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
CID 134328785
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 50884209
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
CID 19589807
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467618
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The IUPAC name of 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole (CID 1322728) is 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The canonical SMILES for 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole is Cc1nn(Cc2ccccc2)c(C)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The InChIKey is KGUAKVMUCCQJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-18(16-9-6-10-17(11-16)21(22)23)14(2)20(19-13)12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole has a molecular weight of 307.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole is sourced from PubChem (CID 1322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).