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

C15H16F2N4O3 — CID 133435393

IUPACN-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O3/c1-8-13(21(22)23)15(20(2)19-8)18-12-5-6-24-14(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,14,18H,5-6H2,1-2H3
InChIKeyLKMRLDSJPMMWPN-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.86
Rot. Bonds4

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

N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133435393) has the molecular formula C15H16F2N4O3 and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133435393
Molecular FormulaC15H16F2N4O3
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O3/c1-8-13(21(22)23)15(20(2)19-8)18-12-5-6-24-14(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,14,18H,5-6H2,1-2H3
InChIKeyLKMRLDSJPMMWPN-UHFFFAOYSA-N
XLogP2.86
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133435393) is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is LKMRLDSJPMMWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3/c1-8-13(21(22)23)15(20(2)19-8)18-12-5-6-24-14(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,14,18H,5-6H2,1-2H3.
What are the key properties of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 338.31 g/mol, XLogP of 2.86, 4 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]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133435393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).