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

C19H25N3O4S — CID 42341833

IUPACN-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O4S/c1-19(2,3)20-18(23)16-11-17(13-5-7-15(26-4)8-6-13)22(21-16)14-9-10-27(24,25)12-14/h5-8,11,14H,9-10,12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyVBLJDZYTPHWXGK-AWEZNQCLSA-N
MW391.49 g/mol
LogP2.45
Rot. Bonds4

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

N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 42341833) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID42341833
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O4S/c1-19(2,3)20-18(23)16-11-17(13-5-7-15(26-4)8-6-13)22(21-16)14-9-10-27(24,25)12-14/h5-8,11,14H,9-10,12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyVBLJDZYTPHWXGK-AWEZNQCLSA-N
XLogP2.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.45
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
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997361
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42272347
1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 17016068
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 95860126
N-(3-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341723
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 42341833) is N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is VBLJDZYTPHWXGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-19(2,3)20-18(23)16-11-17(13-5-7-15(26-4)8-6-13)22(21-16)14-9-10-27(24,25)12-14/h5-8,11,14H,9-10,12H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 42341833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).