4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine

C12H13BrN4O2 — CID 55070854

IUPAC4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine
SMILESCc1nn(C(C)c2cccc([N+](=O)[O-])c2)c(N)c1Br
InChIInChI=1S/C12H13BrN4O2/c1-7-11(13)12(14)16(15-7)8(2)9-4-3-5-10(6-9)17(18)19/h3-6,8H,14H2,1-2H3
InChIKeySMYLTZXTWGRZBG-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine

4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine (PubChem CID 55070854) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine
PubChem CID55070854
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine
SMILESCc1nn(C(C)c2cccc([N+](=O)[O-])c2)c(N)c1Br
InChIInChI=1S/C12H13BrN4O2/c1-7-11(13)12(14)16(15-7)8(2)9-4-3-5-10(6-9)17(18)19/h3-6,8H,14H2,1-2H3
InChIKeySMYLTZXTWGRZBG-UHFFFAOYSA-N
XLogP3.05
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.05
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'}

Analyze 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
1-(3-nitrophenyl)butan-1-amine
CID 43200371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine?
The IUPAC name of 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine (CID 55070854) is 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine?
The canonical SMILES for 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine is Cc1nn(C(C)c2cccc([N+](=O)[O-])c2)c(N)c1Br.
What is the InChIKey of 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine?
The InChIKey is SMYLTZXTWGRZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7-11(13)12(14)16(15-7)8(2)9-4-3-5-10(6-9)17(18)19/h3-6,8H,14H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine?
4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine has a molecular weight of 325.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 55070854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).