N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

C14H18N4O2 — CID 62195761

IUPACN-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCNc1ccc(Cn2nc(C)c(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-9-10(2)16-17(11(9)3)8-12-5-6-13(15-4)14(7-12)18(19)20/h5-7,15H,8H2,1-4H3
InChIKeyMSXFAONDIGJOSH-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.81
Rot. Bonds4

About N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (PubChem CID 62195761) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
PubChem CID62195761
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCNc1ccc(Cn2nc(C)c(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-9-10(2)16-17(11(9)3)8-12-5-6-13(15-4)14(7-12)18(19)20/h5-7,15H,8H2,1-4H3
InChIKeyMSXFAONDIGJOSH-UHFFFAOYSA-N
XLogP2.81
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
N-methyl-2-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]ethanamine
CID 105348623
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (CID 62195761) is N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is CNc1ccc(Cn2nc(C)c(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is MSXFAONDIGJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-10(2)16-17(11(9)3)8-12-5-6-13(15-4)14(7-12)18(19)20/h5-7,15H,8H2,1-4H3.
What are the key properties of N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 274.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 62195761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).