N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

C25H29N3O3S — CID 51662507

IUPACN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-5-7-18(8-6-17)23-15-22(27-28(23)21-13-14-32(30,31)16-21)24(29)26-20-11-9-19(10-12-20)25(2,3)4/h5-12,15,21H,13-14,16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyZGUICRUHJFRIME-NRFANRHFSA-N
MW451.59 g/mol
LogP4.77
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 51662507) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID51662507
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-5-7-18(8-6-17)23-15-22(27-28(23)21-13-14-32(30,31)16-21)24(29)26-20-11-9-19(10-12-20)25(2,3)4/h5-12,15,21H,13-14,16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyZGUICRUHJFRIME-NRFANRHFSA-N
XLogP4.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
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
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 51662507) is N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is ZGUICRUHJFRIME-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-5-7-18(8-6-17)23-15-22(27-28(23)21-13-14-32(30,31)16-21)24(29)26-20-11-9-19(10-12-20)25(2,3)4/h5-12,15,21H,13-14,16H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51662507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).