2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine

C22H26N4O3 — CID 119108309

IUPAC2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
SMILESCC(CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)COCc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(15-29-16-18-6-4-3-5-7-18)12-23-13-20-14-25(2)24-22(20)19-8-10-21(11-9-19)26(27)28/h3-11,14,17,23H,12-13,15-16H2,1-2H3
InChIKeyJZURJXTZSBDUEQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.94
Rot. Bonds10

About 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine

2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine (PubChem CID 119108309) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
PubChem CID119108309
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
SMILESCC(CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)COCc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(15-29-16-18-6-4-3-5-7-18)12-23-13-20-14-25(2)24-22(20)19-8-10-21(11-9-19)26(27)28/h3-11,14,17,23H,12-13,15-16H2,1-2H3
InChIKeyJZURJXTZSBDUEQ-UHFFFAOYSA-N
XLogP3.94
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.94
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

4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 111336622
4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 119107897
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine?
The IUPAC name of 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine (CID 119108309) is 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine is CC(CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)COCc1ccccc1.
What is the InChIKey of 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine?
The InChIKey is JZURJXTZSBDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17(15-29-16-18-6-4-3-5-7-18)12-23-13-20-14-25(2)24-22(20)19-8-10-21(11-9-19)26(27)28/h3-11,14,17,23H,12-13,15-16H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine?
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine has a molecular weight of 394.48 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine is sourced from PubChem (CID 119108309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).