[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate

C12H11ClFN3O5S — CID 14255749

IUPAC[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate
SMILESCc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClFN3O5S/c1-6-12(17(18)19)7(2)16(15-6)10-5-11(22-23(3,20)21)8(13)4-9(10)14/h4-5H,1-3H3
InChIKeyBTWZQCWPHCTJQD-UHFFFAOYSA-N
MW363.75 g/mol
LogP2.53
Rot. Bonds4

About [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate

[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate (PubChem CID 14255749) has the molecular formula C12H11ClFN3O5S and a molecular weight of 363.75 g/mol. Its IUPAC name is [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate
PubChem CID14255749
Molecular FormulaC12H11ClFN3O5S
Molecular Weight363.75 g/mol
Exact Mass363.01
IUPAC Name[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate
SMILESCc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClFN3O5S/c1-6-12(17(18)19)7(2)16(15-6)10-5-11(22-23(3,20)21)8(13)4-9(10)14/h4-5H,1-3H3
InChIKeyBTWZQCWPHCTJQD-UHFFFAOYSA-N
XLogP2.53
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate?
The IUPAC name of [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate (CID 14255749) is [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate.
What is the SMILES notation for [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate?
The canonical SMILES for [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate is Cc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate?
The InChIKey is BTWZQCWPHCTJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O5S/c1-6-12(17(18)19)7(2)16(15-6)10-5-11(22-23(3,20)21)8(13)4-9(10)14/h4-5H,1-3H3.
What are the key properties of [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate?
[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate has a molecular weight of 363.75 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate is sourced from PubChem (CID 14255749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).