3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine

C20H28N4O3 — CID 119107855

IUPAC3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCn1cc(CNCCCOC2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H28N4O3/c1-23-15-17(14-21-12-5-13-27-19-6-3-2-4-7-19)20(22-23)16-8-10-18(11-9-16)24(25)26/h8-11,15,19,21H,2-7,12-14H2,1H3
InChIKeyQAWQWSSVMMETAW-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.82
Rot. Bonds9

About 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine

3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 119107855) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID119107855
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCn1cc(CNCCCOC2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H28N4O3/c1-23-15-17(14-21-12-5-13-27-19-6-3-2-4-7-19)20(22-23)16-8-10-18(11-9-16)24(25)26/h8-11,15,19,21H,2-7,12-14H2,1H3
InChIKeyQAWQWSSVMMETAW-UHFFFAOYSA-N
XLogP3.82
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 119107897
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 111336622
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
5-[(3-cyclohexyloxypropylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126564
3-cyclohexyloxy-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28720311
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
3-cyclohexyloxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 28878150

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine (CID 119107855) is 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine is Cn1cc(CNCCCOC2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is QAWQWSSVMMETAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-23-15-17(14-21-12-5-13-27-19-6-3-2-4-7-19)20(22-23)16-8-10-18(11-9-16)24(25)26/h8-11,15,19,21H,2-7,12-14H2,1H3.
What are the key properties of 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 372.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 119107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).