3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride

C12H20ClN3O3S — CID 65370725

IUPAC3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)N(CC)C(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-5-8(4)16(7-3)12(17)10-11(20(13,18)19)9(6-2)14-15-10/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyHMVNRAARPAREIR-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.16
Rot. Bonds6

About 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride

3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65370725) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65370725
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)N(CC)C(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-5-8(4)16(7-3)12(17)10-11(20(13,18)19)9(6-2)14-15-10/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyHMVNRAARPAREIR-UHFFFAOYSA-N
XLogP2.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 107402583
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65372389
1-ethoxypropan-2-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 103491170
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
3-(cyclopentylmethylcarbamoyl)-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65372466
5-ethyl-3-(morpholine-4-carbonyl)-1H-pyrazole-4-sulfonyl chloride
CID 65371213

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride (CID 65370725) is 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride is CCc1[nH]nc(C(=O)N(CC)C(C)CC)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is HMVNRAARPAREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-5-8(4)16(7-3)12(17)10-11(20(13,18)19)9(6-2)14-15-10/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65370725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).