N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide

C18H23N3O2 — CID 166415354

IUPACN-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(C(C)C)nc1C)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2/c1-6-18(22)20(16-7-9-17(23-5)10-8-16)11-15-12-21(13(2)3)19-14(15)4/h6-10,12-13H,1,11H2,2-5H3
InChIKeyQEZVTYLNQNPLMD-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.50
Rot. Bonds6

About N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide

N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 166415354) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID166415354
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(C(C)C)nc1C)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2/c1-6-18(22)20(16-7-9-17(23-5)10-8-16)11-15-12-21(13(2)3)19-14(15)4/h6-10,12-13H,1,11H2,2-5H3
InChIKeyQEZVTYLNQNPLMD-UHFFFAOYSA-N
XLogP3.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide (CID 166415354) is N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide is C=CC(=O)N(Cc1cn(C(C)C)nc1C)c1ccc(OC)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is QEZVTYLNQNPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-6-18(22)20(16-7-9-17(23-5)10-8-16)11-15-12-21(13(2)3)19-14(15)4/h6-10,12-13H,1,11H2,2-5H3.
What are the key properties of N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide?
N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166415354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).