3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide

C13H15N5O2 — CID 19382696

IUPAC3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H15N5O2/c1-8-12(9(2)17(16-8)13(14)15)7-10-3-5-11(6-4-10)18(19)20/h3-6H,7H2,1-2H3,(H3,14,15)
InChIKeyHRVIBSCMKAVIJI-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.74
Rot. Bonds3

About 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide

3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide (PubChem CID 19382696) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide
PubChem CID19382696
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H15N5O2/c1-8-12(9(2)17(16-8)13(14)15)7-10-3-5-11(6-4-10)18(19)20/h3-6H,7H2,1-2H3,(H3,14,15)
InChIKeyHRVIBSCMKAVIJI-UHFFFAOYSA-N
XLogP1.74
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
4-ethyl-5-methyl-3-(4-nitrophenoxy)pyrazole-1-carboxamide
CID 90998952
methane;2-(4-nitrophenyl)(113C)ethanimidamide
CID 161262683
2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421
1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
CID 63753138
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
CID 171484516
CID 86219799
CID 86219799
ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
CID 19382721
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
CID 174491447

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide?
The IUPAC name of 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide (CID 19382696) is 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide.
What is the SMILES notation for 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide?
The canonical SMILES for 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide is [H]/N=C(\N)n1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide?
The InChIKey is HRVIBSCMKAVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-8-12(9(2)17(16-8)13(14)15)7-10-3-5-11(6-4-10)18(19)20/h3-6H,7H2,1-2H3,(H3,14,15).
What are the key properties of 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide?
3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide has a molecular weight of 273.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide is sourced from PubChem (CID 19382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).