N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

C19H25N3O3S — CID 110383689

IUPACN-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S/c1-13-17(11-20-22(13)16-9-10-26(24,25)12-16)18(23)21-15-7-5-14(6-8-15)19(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,21,23)
InChIKeyPLKWGAPJDIDJMZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.10
Rot. Bonds3

About N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 110383689) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
PubChem CID110383689
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S/c1-13-17(11-20-22(13)16-9-10-26(24,25)12-16)18(23)21-15-7-5-14(6-8-15)19(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,21,23)
InChIKeyPLKWGAPJDIDJMZ-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
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-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (CID 110383689) is N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is PLKWGAPJDIDJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-17(11-20-22(13)16-9-10-26(24,25)12-16)18(23)21-15-7-5-14(6-8-15)19(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,21,23).
What are the key properties of N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 3.10, 3 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-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).