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

C13H14F2N4O2 — CID 43725070

IUPAC2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-7-9(8(2)18(3)17-7)6-16-12-5-13(19(20)21)11(15)4-10(12)14/h4-5,16H,6H2,1-3H3
InChIKeyBPDBHWFCFGKGHZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.84
Rot. Bonds4

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

2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 43725070) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID43725070
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-7-9(8(2)18(3)17-7)6-16-12-5-13(19(20)21)11(15)4-10(12)14/h4-5,16H,6H2,1-3H3
InChIKeyBPDBHWFCFGKGHZ-UHFFFAOYSA-N
XLogP2.84
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.84
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-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 79231107
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 103877986
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
CID 75438655
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 114555274
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
2-fluoro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 43580157

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 43725070) is 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is BPDBHWFCFGKGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-7-9(8(2)18(3)17-7)6-16-12-5-13(19(20)21)11(15)4-10(12)14/h4-5,16H,6H2,1-3H3.
What are the key properties of 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 296.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43725070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).