(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H21N3O4S — CID 51198965

IUPAC(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccsc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)22-18-6-8-21-23(18)12-15-7-9-28-13-15/h4-11,13H,12H2,1-3H3,(H,22,24)/b5-4+
InChIKeyHGECZDLROOKSPE-SNAWJCMRSA-N
MW399.47 g/mol
LogP3.67
Rot. Bonds8

About (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 51198965) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID51198965
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccsc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)22-18-6-8-21-23(18)12-15-7-9-28-13-15/h4-11,13H,12H2,1-3H3,(H,22,24)/b5-4+
InChIKeyHGECZDLROOKSPE-SNAWJCMRSA-N
XLogP3.67
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037
(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 25476830
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55435135
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-cyclohexylpyrazol-3-yl)prop-2-enamide
CID 75365018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 51198965) is (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccsc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is HGECZDLROOKSPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)22-18-6-8-21-23(18)12-15-7-9-28-13-15/h4-11,13H,12H2,1-3H3,(H,22,24)/b5-4+.
What are the key properties of (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).