N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide

C9H14ClN3O2S — CID 63397040

IUPACN-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)C2CC2)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13(5-4-10)8-2-3-8/h6-8H,2-5H2,1H3
InChIKeyPHHASXVWCJCHGD-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.81
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide

N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide (PubChem CID 63397040) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide
PubChem CID63397040
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)C2CC2)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13(5-4-10)8-2-3-8/h6-8H,2-5H2,1H3
InChIKeyPHHASXVWCJCHGD-UHFFFAOYSA-N
XLogP0.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide (CID 63397040) is N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CCCl)C2CC2)cn1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide?
The InChIKey is PHHASXVWCJCHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13(5-4-10)8-2-3-8/h6-8H,2-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide?
N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide has a molecular weight of 263.75 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 63397040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).