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

C14H17BrN4O2 — CID 133424102

IUPACN-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyQZEIVYXKMPIDKA-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.29
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133424102) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
PubChem CID133424102
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC NameN-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyQZEIVYXKMPIDKA-UHFFFAOYSA-N
XLogP3.29
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

1-[(4-Bromophenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole
CID 846913
N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43533031
Benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
CID 91222541
4-bromo-1-(2-fluorobenzyl)-5-methyl-3-nitro-1H-pyrazole
CID 2992096
1-[(4-Bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 7641987
4-bromo-1-(4-fluorobenzyl)-3-nitro-5-methyl-1H-pyrazole
CID 15942923
4-bromo-1-(3-fluorobenzyl)-3-nitro-5-methyl-1H-pyrazole
CID 15942924
1-[(2-Bromo-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 17437018
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43533041
N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43554215
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43554230
N-[(2-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43554254

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (CID 133424102) is N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is CCc1nn(C)c(N(C)Cc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is QZEIVYXKMPIDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 353.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133424102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).