(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide

C23H23N3O4S — CID 17015997

IUPAC(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2cc(NC(=O)/C=C/c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H23N3O4S/c1-30-20-10-8-18(9-11-20)21-15-22(26(25-21)19-13-14-31(28,29)16-19)24-23(27)12-7-17-5-3-2-4-6-17/h2-12,15,19H,13-14,16H2,1H3,(H,24,27)/b12-7+
InChIKeyCTDZRTSYTMZKKS-KPKJPENVSA-N
MW437.52 g/mol
LogP3.57
Rot. Bonds6

About (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide

(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 17015997) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
PubChem CID17015997
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2cc(NC(=O)/C=C/c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H23N3O4S/c1-30-20-10-8-18(9-11-20)21-15-22(26(25-21)19-13-14-31(28,29)16-19)24-23(27)12-7-17-5-3-2-4-6-17/h2-12,15,19H,13-14,16H2,1H3,(H,24,27)/b12-7+
InChIKeyCTDZRTSYTMZKKS-KPKJPENVSA-N
XLogP3.57
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide (CID 17015997) is (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide is COc1ccc(-c2cc(NC(=O)/C=C/c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is CTDZRTSYTMZKKS-KPKJPENVSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-30-20-10-8-18(9-11-20)21-15-22(26(25-21)19-13-14-31(28,29)16-19)24-23(27)12-7-17-5-3-2-4-6-17/h2-12,15,19H,13-14,16H2,1H3,(H,24,27)/b12-7+.
What are the key properties of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 437.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17015997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).