3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride

C13H20ClN3O3S — CID 107402583

IUPAC3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)N(CC)CC2CCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20ClN3O3S/c1-3-10-12(21(14,19)20)11(16-15-10)13(18)17(4-2)8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyGTPVENNZPHMAFA-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.16
Rot. Bonds6

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

3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 107402583) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID107402583
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)N(CC)CC2CCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20ClN3O3S/c1-3-10-12(21(14,19)20)11(16-15-10)13(18)17(4-2)8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyGTPVENNZPHMAFA-UHFFFAOYSA-N
XLogP2.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopentylmethylcarbamoyl)-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65372466
3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65370725
5-ethyl-3-[(2-methylcyclopentyl)methylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 107421001
N-(cyclobutylmethyl)-N-ethyl-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107400505
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
3-[cyclopropyl(propyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65370323
4-amino-N,5-diethyl-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 62080957
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
3-[cyclopropyl(cyclopropylmethyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398428
5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65372389
oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 102608546
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride (CID 107402583) is 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride is CCc1[nH]nc(C(=O)N(CC)CC2CCC2)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is GTPVENNZPHMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-3-10-12(21(14,19)20)11(16-15-10)13(18)17(4-2)8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride?
3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 333.84 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-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 107402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).