3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine

C15H20N4O3 — CID 133441187

IUPAC3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC(OC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-4-12-14(19(20)21)15(18(2)17-12)16-10-13(22-3)11-8-6-5-7-9-11/h5-9,13,16H,4,10H2,1-3H3
InChIKeyHGKAQGHEQJIIOV-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.69
Rot. Bonds7

About 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine

3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133441187) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
PubChem CID133441187
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC(OC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-4-12-14(19(20)21)15(18(2)17-12)16-10-13(22-3)11-8-6-5-7-9-11/h5-9,13,16H,4,10H2,1-3H3
InChIKeyHGKAQGHEQJIIOV-UHFFFAOYSA-N
XLogP2.69
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.69
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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Related Compounds

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
CID 133441156
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine (CID 133441187) is 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCC(OC)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is HGKAQGHEQJIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-4-12-14(19(20)21)15(18(2)17-12)16-10-13(22-3)11-8-6-5-7-9-11/h5-9,13,16H,4,10H2,1-3H3.
What are the key properties of 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine?
3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 304.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).