(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine

C13H14F2N4O2 — CID 97104074

IUPAC(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
SMILESC[C@H](NCCn1cc([N+](=O)[O-])cn1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-9(10-4-11(14)6-12(15)5-10)16-2-3-18-8-13(7-17-18)19(20)21/h4-9,16H,2-3H2,1H3/t9-/m0/s1
InChIKeyBVPOPMLOCNHQIA-VIFPVBQESA-N
MW296.28 g/mol
LogP2.42
Rot. Bonds6

About (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine

(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine (PubChem CID 97104074) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
PubChem CID97104074
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
SMILESC[C@H](NCCn1cc([N+](=O)[O-])cn1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-9(10-4-11(14)6-12(15)5-10)16-2-3-18-8-13(7-17-18)19(20)21/h4-9,16H,2-3H2,1H3/t9-/m0/s1
InChIKeyBVPOPMLOCNHQIA-VIFPVBQESA-N
XLogP2.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.42
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

N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
1-butyl-4-nitropyrazole
CID 50999673
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281771
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
CID 178068162
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
4-nitro-1-octylpyrazole
CID 50999936
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine (CID 97104074) is (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine is C[C@H](NCCn1cc([N+](=O)[O-])cn1)c1cc(F)cc(F)c1.
What is the InChIKey of (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine?
The InChIKey is BVPOPMLOCNHQIA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-9(10-4-11(14)6-12(15)5-10)16-2-3-18-8-13(7-17-18)19(20)21/h4-9,16H,2-3H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine?
(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine has a molecular weight of 296.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine is sourced from PubChem (CID 97104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).