3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide

C21H20N4O3 — CID 73051956

IUPAC3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide
SMILESC=CC(=O)NCCn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-2-19(26)23-12-13-25-14-18(21(22)27)20(24-25)15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H2,22,27)(H,23,26)
InChIKeyWTVWTSRIFUSEEL-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.74
Rot. Bonds8

About 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide

3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide (PubChem CID 73051956) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide
PubChem CID73051956
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide
SMILESC=CC(=O)NCCn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-2-19(26)23-12-13-25-14-18(21(22)27)20(24-25)15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H2,22,27)(H,23,26)
InChIKeyWTVWTSRIFUSEEL-UHFFFAOYSA-N
XLogP2.74
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide (CID 73051956) is 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide is C=CC(=O)NCCn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide?
The InChIKey is WTVWTSRIFUSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-19(26)23-12-13-25-14-18(21(22)27)20(24-25)15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H2,22,27)(H,23,26).
What are the key properties of 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide?
3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[2-(prop-2-enoylamino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).