N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine

C18H19N5O2 — CID 71852156

IUPACN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine
SMILESCc1cc(C)n(-c2ccc(C(C)Nc3ccc([N+](=O)[O-])cn3)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-12-10-13(2)22(21-12)16-6-4-15(5-7-16)14(3)20-18-9-8-17(11-19-18)23(24)25/h4-11,14H,1-3H3,(H,19,20)
InChIKeyUDIFWQWNEIUSEB-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.97
Rot. Bonds5

About N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine

N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine (PubChem CID 71852156) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine
PubChem CID71852156
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine
SMILESCc1cc(C)n(-c2ccc(C(C)Nc3ccc([N+](=O)[O-])cn3)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-12-10-13(2)22(21-12)16-6-4-15(5-7-16)14(3)20-18-9-8-17(11-19-18)23(24)25/h4-11,14H,1-3H3,(H,19,20)
InChIKeyUDIFWQWNEIUSEB-UHFFFAOYSA-N
XLogP3.97
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.97
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-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine (CID 71852156) is N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine is Cc1cc(C)n(-c2ccc(C(C)Nc3ccc([N+](=O)[O-])cn3)cc2)n1.
What is the InChIKey of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is UDIFWQWNEIUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12-10-13(2)22(21-12)16-6-4-15(5-7-16)14(3)20-18-9-8-17(11-19-18)23(24)25/h4-11,14H,1-3H3,(H,19,20).
What are the key properties of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine?
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 337.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 71852156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).