N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline

C15H19FN4O2 — CID 97222659

IUPACN-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline
SMILESCn1cc([C@H](Nc2ccc(F)cc2[N+](=O)[O-])C(C)(C)C)cn1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)14(10-8-17-19(4)9-10)18-12-6-5-11(16)7-13(12)20(21)22/h5-9,14,18H,1-4H3/t14-/m0/s1
InChIKeyYFCAQFUOECBPBZ-AWEZNQCLSA-N
MW306.34 g/mol
LogP3.67
Rot. Bonds4

About N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline

N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline (PubChem CID 97222659) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline
PubChem CID97222659
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC NameN-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline
SMILESCn1cc([C@H](Nc2ccc(F)cc2[N+](=O)[O-])C(C)(C)C)cn1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)14(10-8-17-19(4)9-10)18-12-6-5-11(16)7-13(12)20(21)22/h5-9,14,18H,1-4H3/t14-/m0/s1
InChIKeyYFCAQFUOECBPBZ-AWEZNQCLSA-N
XLogP3.67
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.67
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

4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 133323465
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline (CID 97222659) is N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline is Cn1cc([C@H](Nc2ccc(F)cc2[N+](=O)[O-])C(C)(C)C)cn1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline?
The InChIKey is YFCAQFUOECBPBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-15(2,3)14(10-8-17-19(4)9-10)18-12-6-5-11(16)7-13(12)20(21)22/h5-9,14,18H,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline?
N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline has a molecular weight of 306.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 97222659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).