N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

C14H17BrN4O2 — CID 66018256

IUPACN-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN4O2/c1-3-6-12-13(19(20)21)14(18(2)17-12)16-9-10-7-4-5-8-11(10)15/h4-5,7-8,16H,3,6,9H2,1-2H3
InChIKeyRVOXFRSGCFQORO-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.66
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66018256) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66018256
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC NameN-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN4O2/c1-3-6-12-13(19(20)21)14(18(2)17-12)16-9-10-7-4-5-8-11(10)15/h4-5,7-8,16H,3,6,9H2,1-2H3
InChIKeyRVOXFRSGCFQORO-UHFFFAOYSA-N
XLogP3.66
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.66
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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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019627
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
CID 66014291
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
CID 79106780
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
CID 133448261
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66018256) is N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCc2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is RVOXFRSGCFQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-3-6-12-13(19(20)21)14(18(2)17-12)16-9-10-7-4-5-8-11(10)15/h4-5,7-8,16H,3,6,9H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 353.22 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66018256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).