N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide

C18H21N3O2 — CID 51091067

IUPACN-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2cn[nH]c2C(C)(C)C)c1
InChIInChI=1S/C18H21N3O2/c1-12(22)20-15-7-5-6-13(10-15)16(23)9-8-14-11-19-21-17(14)18(2,3)4/h5-11H,1-4H3,(H,19,21)(H,20,22)/b9-8+
InChIKeyHWZVAJQPQKEFFW-CMDGGOBGSA-N
MW311.39 g/mol
LogP3.56
Rot. Bonds4

About N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide

N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide (PubChem CID 51091067) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide
PubChem CID51091067
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2cn[nH]c2C(C)(C)C)c1
InChIInChI=1S/C18H21N3O2/c1-12(22)20-15-7-5-6-13(10-15)16(23)9-8-14-11-19-21-17(14)18(2,3)4/h5-11H,1-4H3,(H,19,21)(H,20,22)/b9-8+
InChIKeyHWZVAJQPQKEFFW-CMDGGOBGSA-N
XLogP3.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 51124226
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 78787133
N-[3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
CID 7947701
N-[3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 35745930
N-[3-[(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 9185870
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
N-[3-[(E)-3-ethoxyprop-2-enoyl]phenyl]acetamide
CID 22892049
N-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858757

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide (CID 51091067) is N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)/C=C/c2cn[nH]c2C(C)(C)C)c1.
What is the InChIKey of N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is HWZVAJQPQKEFFW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12(22)20-15-7-5-6-13(10-15)16(23)9-8-14-11-19-21-17(14)18(2,3)4/h5-11H,1-4H3,(H,19,21)(H,20,22)/b9-8+.
What are the key properties of N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide?
N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 311.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 51091067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).