N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine

C16H18F2N4O3 — CID 133435446

IUPACN-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F2N4O3/c1-3-12-14(22(23)24)16(21(2)20-12)19-13-6-7-25-15(13)9-4-5-10(17)11(18)8-9/h4-5,8,13,15,19H,3,6-7H2,1-2H3
InChIKeyIHHXMQSMZAENFV-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine

N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133435446) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID133435446
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F2N4O3/c1-3-12-14(22(23)24)16(21(2)20-12)19-13-6-7-25-15(13)9-4-5-10(17)11(18)8-9/h4-5,8,13,15,19H,3,6-7H2,1-2H3
InChIKeyIHHXMQSMZAENFV-UHFFFAOYSA-N
XLogP3.11
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.11
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'}

Analyze N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (CID 133435446) is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is IHHXMQSMZAENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-3-12-14(22(23)24)16(21(2)20-12)19-13-6-7-25-15(13)9-4-5-10(17)11(18)8-9/h4-5,8,13,15,19H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 352.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133435446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).