1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine

C17H22N4O3 — CID 47983510

IUPAC1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCCOC2c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O3/c1-12-15(21(22)23)17(20(2)19-12)18-11-14-9-6-10-24-16(14)13-7-4-3-5-8-13/h3-5,7-8,14,16,18H,6,9-11H2,1-2H3
InChIKeyRMJHZDKFDPRPMD-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.22
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine (PubChem CID 47983510) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
PubChem CID47983510
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCCOC2c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O3/c1-12-15(21(22)23)17(20(2)19-12)18-11-14-9-6-10-24-16(14)13-7-4-3-5-8-13/h3-5,7-8,14,16,18H,6,9-11H2,1-2H3
InChIKeyRMJHZDKFDPRPMD-UHFFFAOYSA-N
XLogP3.22
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.22
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

1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
CID 133332154
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
N-[(4-ethylmorpholin-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 115619052
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133466728
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66013598
3-phenyl-N-[(2-phenyloxan-3-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 47983521

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine (CID 47983510) is 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine is Cc1nn(C)c(NCC2CCCOC2c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine?
The InChIKey is RMJHZDKFDPRPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-15(21(22)23)17(20(2)19-12)18-11-14-9-6-10-24-16(14)13-7-4-3-5-8-13/h3-5,7-8,14,16,18H,6,9-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine has a molecular weight of 330.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine is sourced from PubChem (CID 47983510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).