N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C16H22N4O3 — CID 133353607

IUPACN-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1ccc(C(C)CCNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C16H22N4O3/c1-11(13-5-7-14(23-4)8-6-13)9-10-17-16-15(20(21)22)12(2)18-19(16)3/h5-8,11,17H,9-10H2,1-4H3
InChIKeyYZLAKOJOOUKRBC-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.25
Rot. Bonds7

About N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133353607) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133353607
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1ccc(C(C)CCNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C16H22N4O3/c1-11(13-5-7-14(23-4)8-6-13)9-10-17-16-15(20(21)22)12(2)18-19(16)3/h5-8,11,17H,9-10H2,1-4H3
InChIKeyYZLAKOJOOUKRBC-UHFFFAOYSA-N
XLogP3.25
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.25
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-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133277887
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133312126

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133353607) is N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine is COc1ccc(C(C)CCNc2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is YZLAKOJOOUKRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(13-5-7-14(23-4)8-6-13)9-10-17-16-15(20(21)22)12(2)18-19(16)3/h5-8,11,17H,9-10H2,1-4H3.
What are the key properties of N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 318.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133353607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).