N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide

C19H25N3O3S — CID 50753507

IUPACN-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)17-11-16(18(23)20-19(2,3)4)21-22(17)15-9-10-26(24,25)12-15/h5-8,11,15H,9-10,12H2,1-4H3,(H,20,23)
InChIKeyWZKAYJBJAVVCBG-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.75
Rot. Bonds3

About N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide

N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 50753507) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID50753507
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)17-11-16(18(23)20-19(2,3)4)21-22(17)15-9-10-26(24,25)12-15/h5-8,11,15H,9-10,12H2,1-4H3,(H,20,23)
InChIKeyWZKAYJBJAVVCBG-UHFFFAOYSA-N
XLogP2.75
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 110615091
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(3-bromo-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662519
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 50753507) is N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is WZKAYJBJAVVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)17-11-16(18(23)20-19(2,3)4)21-22(17)15-9-10-26(24,25)12-15/h5-8,11,15H,9-10,12H2,1-4H3,(H,20,23).
What are the key properties of N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 50753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).