N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline

C12H13FN4O2 — CID 81310437

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-7-9(8(2)16-15-7)6-14-12-10(13)4-3-5-11(12)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyWIJCMZCMXKFHDL-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.69
Rot. Bonds4

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81310437) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81310437
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-7-9(8(2)16-15-7)6-14-12-10(13)4-3-5-11(12)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyWIJCMZCMXKFHDL-UHFFFAOYSA-N
XLogP2.69
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
N-(2-fluoro-6-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 81307188
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 82864525
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643733
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline (CID 81310437) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline is Cc1n[nH]c(C)c1CNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is WIJCMZCMXKFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-7-9(8(2)16-15-7)6-14-12-10(13)4-3-5-11(12)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).