N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C12H13FN4O2 — CID 43533041

IUPACN-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-8-11(17(18)19)12(16(2)15-8)14-7-9-3-5-10(13)6-4-9/h3-6,14H,7H2,1-2H3
InChIKeyHFLJCFFXGOZCTK-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.39
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43533041) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43533041
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-8-11(17(18)19)12(16(2)15-8)14-7-9-3-5-10(13)6-4-9/h3-6,14H,7H2,1-2H3
InChIKeyHFLJCFFXGOZCTK-UHFFFAOYSA-N
XLogP2.39
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43533041) is N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is HFLJCFFXGOZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-8-11(17(18)19)12(16(2)15-8)14-7-9-3-5-10(13)6-4-9/h3-6,14H,7H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 264.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).