N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide

C21H29N3O3S — CID 42341961

IUPACN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)nn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O3S/c1-14(2)19-12-18(23-24(19)17-10-11-28(26,27)13-17)20(25)22-16-8-6-15(7-9-16)21(3,4)5/h6-9,12,14,17H,10-11,13H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyNSOQEYMOUCDNSH-KRWDZBQOSA-N
MW403.55 g/mol
LogP3.92
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide

N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 42341961) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID42341961
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)nn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O3S/c1-14(2)19-12-18(23-24(19)17-10-11-28(26,27)13-17)20(25)22-16-8-6-15(7-9-16)21(3,4)5/h6-9,12,14,17H,10-11,13H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyNSOQEYMOUCDNSH-KRWDZBQOSA-N
XLogP3.92
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42342018
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997417
1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(1-propyl-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 46979905
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide (CID 42341961) is N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)nn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is NSOQEYMOUCDNSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14(2)19-12-18(23-24(19)17-10-11-28(26,27)13-17)20(25)22-16-8-6-15(7-9-16)21(3,4)5/h6-9,12,14,17H,10-11,13H2,1-5H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.92, 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-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 42341961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).