3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide

C23H27N3O3S — CID 139656053

IUPAC3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(Oc2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)21-14-20(26(4)25-21)22(27)24-15-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30(5)28/h6-14H,15H2,1-5H3,(H,24,27)
InChIKeyWEULOGXGPMDQEC-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.18
Rot. Bonds6

About 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 139656053) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID139656053
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(Oc2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)21-14-20(26(4)25-21)22(27)24-15-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30(5)28/h6-14H,15H2,1-5H3,(H,24,27)
InChIKeyWEULOGXGPMDQEC-UHFFFAOYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 110908840
2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 174965768
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
3-tert-butyl-1-methyl-N'-[2-(4-methylphenoxy)acetyl]pyrazole-5-carbohydrazide
CID 78893331
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide (CID 139656053) is 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(Oc2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is WEULOGXGPMDQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2,3)21-14-20(26(4)25-21)22(27)24-15-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30(5)28/h6-14H,15H2,1-5H3,(H,24,27).
What are the key properties of 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 139656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).