1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine

C11H14N4O3 — CID 43768825

IUPAC1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N4O3/c1-7-11(8(2)14(3)13-7)12-6-9-4-5-10(18-9)15(16)17/h4-5,12H,6H2,1-3H3
InChIKeyWTJKWDQHQYHOPO-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.15
Rot. Bonds4

About 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine

1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (PubChem CID 43768825) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
PubChem CID43768825
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N4O3/c1-7-11(8(2)14(3)13-7)12-6-9-4-5-10(18-9)15(16)17/h4-5,12H,6H2,1-3H3
InChIKeyWTJKWDQHQYHOPO-UHFFFAOYSA-N
XLogP2.15
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.15
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 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (CID 43768825) is 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is Cc1nn(C)c(C)c1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The InChIKey is WTJKWDQHQYHOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7-11(8(2)14(3)13-7)12-6-9-4-5-10(18-9)15(16)17/h4-5,12H,6H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine has a molecular weight of 250.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 43768825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).