N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine

C21H24N4O3 — CID 119108095

IUPACN-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
SMILESCCCOc1ccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-12-28-20-10-4-16(5-11-20)13-22-14-18-15-24(2)23-21(18)17-6-8-19(9-7-17)25(26)27/h4-11,15,22H,3,12-14H2,1-2H3
InChIKeyCPLQVSRRNLYMPJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.07
Rot. Bonds9

About N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine

N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine (PubChem CID 119108095) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
PubChem CID119108095
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
SMILESCCCOc1ccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-12-28-20-10-4-16(5-11-20)13-22-14-18-15-24(2)23-21(18)17-6-8-19(9-7-17)25(26)27/h4-11,15,22H,3,12-14H2,1-2H3
InChIKeyCPLQVSRRNLYMPJ-UHFFFAOYSA-N
XLogP4.07
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.07
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

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
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
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
N,N-dimethyl-2-[4-[1-methyl-4-(methylaminomethyl)pyrazol-3-yl]phenoxy]ethanamine
CID 79490898
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
1-(4-methylphenyl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 47610762
1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
CID 23386884
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182

Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine?
The IUPAC name of N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine (CID 119108095) is N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine.
What is the SMILES notation for N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine?
The canonical SMILES for N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine is CCCOc1ccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine?
The InChIKey is CPLQVSRRNLYMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-12-28-20-10-4-16(5-11-20)13-22-14-18-15-24(2)23-21(18)17-6-8-19(9-7-17)25(26)27/h4-11,15,22H,3,12-14H2,1-2H3.
What are the key properties of N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine?
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine has a molecular weight of 380.45 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine is sourced from PubChem (CID 119108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).