2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C25H29N3O5 — CID 3404846

IUPAC2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1C=C(C)C(=O)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C25H29N3O5/c1-18(12-20-13-23(31-3)24(32-4)14-22(20)30-2)25(29)27-21-15-26-28(16-21)10-11-33-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,27,29)
InChIKeyBJXFGCYTADEEHY-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.17
Rot. Bonds11

About 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 3404846) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID3404846
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1C=C(C)C(=O)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C25H29N3O5/c1-18(12-20-13-23(31-3)24(32-4)14-22(20)30-2)25(29)27-21-15-26-28(16-21)10-11-33-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,27,29)
InChIKeyBJXFGCYTADEEHY-UHFFFAOYSA-N
XLogP4.17
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-1-benzofuran-2-carboxamide
CID 4994962
3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
CID 3272990
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
5-hex-1-ynyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridine-3-carboxamide
CID 3857340
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]acetamide
CID 3788448
3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 3764669
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
2-(4-methoxyphenyl)-N-[1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 95744739
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031894
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031893
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 3404846) is 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1C=C(C)C(=O)Nc1cnn(CCOCc2ccccc2)c1.
What is the InChIKey of 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is BJXFGCYTADEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-18(12-20-13-23(31-3)24(32-4)14-22(20)30-2)25(29)27-21-15-26-28(16-21)10-11-33-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,27,29).
What are the key properties of 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 451.52 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).