N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide

C19H25N3O3S — CID 30400131

IUPACN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)18(23)20-17-11-16(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)/t15-/m0/s1
InChIKeyCKEYUSZPOGNXOY-HNNXBMFYSA-N
MW375.49 g/mol
LogP3.10
Rot. Bonds3

About N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide (PubChem CID 30400131) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
PubChem CID30400131
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)18(23)20-17-11-16(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)/t15-/m0/s1
InChIKeyCKEYUSZPOGNXOY-HNNXBMFYSA-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

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 43042316
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide (CID 30400131) is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide?
The InChIKey is CKEYUSZPOGNXOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-5-7-14(8-6-13)18(23)20-17-11-16(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)/t15-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide?
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide 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-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 30400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).