3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

C13H23N3O4S — CID 66226690

IUPAC3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OCCC(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C13H23N3O4S/c1-5-6-9-11(21(14,18)19)10(16-15-9)12(17)20-8-7-13(2,3)4/h5-8H2,1-4H3,(H,15,16)(H2,14,18,19)
InChIKeyLERYEHRVKYRAQU-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.60
Rot. Bonds6

About 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (PubChem CID 66226690) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
PubChem CID66226690
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OCCC(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C13H23N3O4S/c1-5-6-9-11(21(14,18)19)10(16-15-9)12(17)20-8-7-13(2,3)4/h5-8H2,1-4H3,(H,15,16)(H2,14,18,19)
InChIKeyLERYEHRVKYRAQU-UHFFFAOYSA-N
XLogP1.60
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 115943104
N-(2,2-dimethylpropyl)-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387817
N-ethyl-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65373266
N-methyl-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65375401
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
tert-butyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65381828
N-(2-ethoxyethyl)-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65386835
oxolan-3-yl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65381502
pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382504
N-butan-2-yl-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65373238
N-hexan-2-yl-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65388449
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (CID 66226690) is 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is CCCc1[nH]nc(C(=O)OCCC(C)(C)C)c1S(N)(=O)=O.
What is the InChIKey of 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The InChIKey is LERYEHRVKYRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-5-6-9-11(21(14,18)19)10(16-15-9)12(17)20-8-7-13(2,3)4/h5-8H2,1-4H3,(H,15,16)(H2,14,18,19).
What are the key properties of 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 66226690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).