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

C10H11ClN4O2S — CID 47279725

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN4O2S/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
InChIKeyULOPRFKHUWRHGY-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.96
Rot. Bonds4

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

N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47279725) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47279725
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN4O2S/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
InChIKeyULOPRFKHUWRHGY-UHFFFAOYSA-N
XLogP2.96
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.96
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-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47279725) is N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is ULOPRFKHUWRHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/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-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 286.74 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47279725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).