N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine

C12H15N5O3 — CID 81139034

IUPACN-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
SMILESCOCCn1cc(Nc2nc(C)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H15N5O3/c1-9-3-4-11(17(18)19)12(14-9)15-10-7-13-16(8-10)5-6-20-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyHNGYGHSMGNWHMP-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.88
Rot. Bonds6

About N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine

N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine (PubChem CID 81139034) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
PubChem CID81139034
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
SMILESCOCCn1cc(Nc2nc(C)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H15N5O3/c1-9-3-4-11(17(18)19)12(14-9)15-10-7-13-16(8-10)5-6-20-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyHNGYGHSMGNWHMP-UHFFFAOYSA-N
XLogP1.88
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine (CID 81139034) is N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine is COCCn1cc(Nc2nc(C)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine?
The InChIKey is HNGYGHSMGNWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-9-3-4-11(17(18)19)12(14-9)15-10-7-13-16(8-10)5-6-20-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine?
N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine has a molecular weight of 277.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 81139034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).