1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

C20H29N3O3S — CID 47046888

IUPAC1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)nn1C(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-13(2)18-12-17(22-23(18)20(4,5)6)19(24)21-14(3)15-8-10-16(11-9-15)27(7,25)26/h8-14H,1-7H3,(H,21,24)
InChIKeyBYTGDUWAHHAWIS-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.66
Rot. Bonds5

About 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 47046888) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID47046888
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)nn1C(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-13(2)18-12-17(22-23(18)20(4,5)6)19(24)21-14(3)15-8-10-16(11-9-15)27(7,25)26/h8-14H,1-7H3,(H,21,24)
InChIKeyBYTGDUWAHHAWIS-UHFFFAOYSA-N
XLogP3.66
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[1-(4-methylsulfonylphenyl)ethyl]-2-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024948
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
1-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 110000703
5-(difluoromethyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 125447012
1,3-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 41448100
1-tert-butyl-5-propan-2-yl-N-(1-pyrazol-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 47055350
N-[1-(4-methylsulfonylphenyl)ethyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55433250
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
5-chloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thiophene-2-carboxamide
CID 26957732
2-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-4-carboxamide
CID 51257751
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 47046888) is 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is BYTGDUWAHHAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(2)18-12-17(22-23(18)20(4,5)6)19(24)21-14(3)15-8-10-16(11-9-15)27(7,25)26/h8-14H,1-7H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 47046888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).