1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide

C18H21N3O4S — CID 42341803

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(-c2ccc(OC)cc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-3-9-19-18(22)16-11-17(13-4-6-15(25-2)7-5-13)21(20-16)14-8-10-26(23,24)12-14/h3-7,11,14H,1,8-10,12H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyYSBKUQQIYQAENF-AWEZNQCLSA-N
MW375.45 g/mol
LogP1.83
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide (PubChem CID 42341803) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
PubChem CID42341803
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(-c2ccc(OC)cc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-3-9-19-18(22)16-11-17(13-4-6-15(25-2)7-5-13)21(20-16)14-8-10-26(23,24)12-14/h3-7,11,14H,1,8-10,12H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyYSBKUQQIYQAENF-AWEZNQCLSA-N
XLogP1.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide (CID 42341803) is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide is C=CCNC(=O)c1cc(-c2ccc(OC)cc2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The InChIKey is YSBKUQQIYQAENF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-9-19-18(22)16-11-17(13-4-6-15(25-2)7-5-13)21(20-16)14-8-10-26(23,24)12-14/h3-7,11,14H,1,8-10,12H2,2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 42341803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).