N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C10H11BrN4O2S — CID 47279720

IUPACN-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(Br)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN4O2S/c1-6-9(15(16)17)10(14(2)13-6)12-5-7-3-4-8(11)18-7/h3-4,12H,5H2,1-2H3
InChIKeyUURKZZDVWVKPFQ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.07
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47279720) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47279720
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(Br)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN4O2S/c1-6-9(15(16)17)10(14(2)13-6)12-5-7-3-4-8(11)18-7/h3-4,12H,5H2,1-2H3
InChIKeyUURKZZDVWVKPFQ-UHFFFAOYSA-N
XLogP3.07
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47279720) is N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2ccc(Br)s2)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is UURKZZDVWVKPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-6-9(15(16)17)10(14(2)13-6)12-5-7-3-4-8(11)18-7/h3-4,12H,5H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 331.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47279720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).