N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide

C19H22N4O3S — CID 110615091

IUPACN-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C#N)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H22N4O3S/c1-13-4-6-14(7-5-13)17-10-16(18(24)21-19(2,3)12-20)22-23(17)15-8-9-27(25,26)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,24)
InChIKeyKGSZYARUAABAHT-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.25
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide

N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 110615091) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID110615091
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C#N)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H22N4O3S/c1-13-4-6-14(7-5-13)17-10-16(18(24)21-19(2,3)12-20)22-23(17)15-8-9-27(25,26)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,24)
InChIKeyKGSZYARUAABAHT-UHFFFAOYSA-N
XLogP2.25
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
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-(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
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
N-(2-cyanopropan-2-yl)-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 110615090
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 110615091) is N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C#N)nn2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is KGSZYARUAABAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-4-6-14(7-5-13)17-10-16(18(24)21-19(2,3)12-20)22-23(17)15-8-9-27(25,26)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 110615091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).