2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate

C8H13N3O5S — CID 144894642

IUPAC2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate
SMILESCc1nn(C(C)COS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O5S/c1-6(5-16-17(3,14)15)10-4-8(11(12)13)7(2)9-10/h4,6H,5H2,1-3H3
InChIKeyZEENFCUYNPNQTQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.64
Rot. Bonds5

About 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate

2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate (PubChem CID 144894642) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate
PubChem CID144894642
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate
SMILESCc1nn(C(C)COS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O5S/c1-6(5-16-17(3,14)15)10-4-8(11(12)13)7(2)9-10/h4,6H,5H2,1-3H3
InChIKeyZEENFCUYNPNQTQ-UHFFFAOYSA-N
XLogP0.64
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.64
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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Related Compounds

1-[(2R)-2-(difluoromethoxy)propyl]-5-methyl-4-nitropyrazole
CID 135374247
1-[2-(Difluoromethoxy)propyl]-5-methyl-4-nitropyrazole
CID 135374248
1-[2-(Difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole
CID 135374365
1-[1-(Difluoromethoxy)propan-2-yl]-5-methyl-4-nitropyrazole
CID 135374544
1-[1-(Difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole
CID 135374651
1-[(2R)-2-(difluoromethoxy)propyl]-3-methyl-4-nitropyrazole
CID 135374658
1-[2-(Difluoromethoxy)propyl]-3-methyl-4-nitropyrazole
CID 135374659
1-[2-(Difluoromethoxy)ethyl]-3-methyl-4-nitropyrazole
CID 135375054
3-(Difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole
CID 155680550
1-(3-Methoxypropyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 171836253
(1-methyl-4-nitro-1H-pyrazol-5-yl)methanesulfonyl fluoride
CID 165764508
1-ethyl-5-methyl-4-nitro-1H-pyrazole
CID 7017518

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate?
The IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate (CID 144894642) is 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate.
What is the SMILES notation for 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate?
The canonical SMILES for 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate is Cc1nn(C(C)COS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate?
The InChIKey is ZEENFCUYNPNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5S/c1-6(5-16-17(3,14)15)10-4-8(11(12)13)7(2)9-10/h4,6H,5H2,1-3H3.
What are the key properties of 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate?
2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate has a molecular weight of 263.27 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitropyrazol-1-yl)propyl methanesulfonate is sourced from PubChem (CID 144894642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).