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

C16H21FN4O3 — CID 75438655

IUPAC2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
SMILESCOc1cc(NC(C)Cc2c(C)nn(C)c2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21FN4O3/c1-9(6-12-10(2)19-20(4)11(12)3)18-14-8-16(24-5)15(21(22)23)7-13(14)17/h7-9,18H,6H2,1-5H3
InChIKeyRUGYQSINXRTGGP-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.14
Rot. Bonds6

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

2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline (PubChem CID 75438655) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
PubChem CID75438655
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
SMILESCOc1cc(NC(C)Cc2c(C)nn(C)c2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21FN4O3/c1-9(6-12-10(2)19-20(4)11(12)3)18-14-8-16(24-5)15(21(22)23)7-13(14)17/h7-9,18H,6H2,1-5H3
InChIKeyRUGYQSINXRTGGP-UHFFFAOYSA-N
XLogP3.14
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.14
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-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260388
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
8-methoxy-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinolin-4-amine
CID 133394542
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline (CID 75438655) is 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline is COc1cc(NC(C)Cc2c(C)nn(C)c2C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline?
The InChIKey is RUGYQSINXRTGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-9(6-12-10(2)19-20(4)11(12)3)18-14-8-16(24-5)15(21(22)23)7-13(14)17/h7-9,18H,6H2,1-5H3.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline?
2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline has a molecular weight of 336.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline is sourced from PubChem (CID 75438655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).