N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline

C13H16N4O2 — CID 79578283

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2cnn(C)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-12(5-4-6-13(9)17(18)19)14-7-11-8-15-16(3)10(11)2/h4-6,8,14H,7H2,1-3H3
InChIKeyVKMUOOUKKVMKQR-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.56
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline (PubChem CID 79578283) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
PubChem CID79578283
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2cnn(C)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-12(5-4-6-13(9)17(18)19)14-7-11-8-15-16(3)10(11)2/h4-6,8,14H,7H2,1-3H3
InChIKeyVKMUOOUKKVMKQR-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.56
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

2-methyl-3-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311845
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
CID 79579430
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
CID 113368513
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline (CID 79578283) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline is Cc1c(NCc2cnn(C)c2C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline?
The InChIKey is VKMUOOUKKVMKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-12(5-4-6-13(9)17(18)19)14-7-11-8-15-16(3)10(11)2/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 79578283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).