N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C13H14F2N4O2 — CID 47037655

IUPACN-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N4O2/c1-7(9-4-5-10(14)11(15)6-9)16-13-12(19(20)21)8(2)17-18(13)3/h4-7,16H,1-3H3
InChIKeyKWWAQGFDXNUADZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.09
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47037655) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47037655
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N4O2/c1-7(9-4-5-10(14)11(15)6-9)16-13-12(19(20)21)8(2)17-18(13)3/h4-7,16H,1-3H3
InChIKeyKWWAQGFDXNUADZ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 97213858
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47037655) is N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC(C)c2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is KWWAQGFDXNUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-7(9-4-5-10(14)11(15)6-9)16-13-12(19(20)21)8(2)17-18(13)3/h4-7,16H,1-3H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 296.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47037655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).