4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol

C21H21N3O — CID 23174507

IUPAC4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1O
InChIInChI=1S/C21H21N3O/c1-3-8-16-14-18(15-17(9-4-2)21(16)25)22-20-12-13-24(23-20)19-10-6-5-7-11-19/h3-7,10-15,25H,1-2,8-9H2,(H,22,23)
InChIKeyYHQZYXJWLJCPMF-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.78
Rot. Bonds7

About 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol

4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol (PubChem CID 23174507) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol.

Molecular Properties

Compound Name4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
PubChem CID23174507
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1O
InChIInChI=1S/C21H21N3O/c1-3-8-16-14-18(15-17(9-4-2)21(16)25)22-20-12-13-24(23-20)19-10-6-5-7-11-19/h3-7,10-15,25H,1-2,8-9H2,(H,22,23)
InChIKeyYHQZYXJWLJCPMF-UHFFFAOYSA-N
XLogP4.78
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
CID 23174493
oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
CID 175374186
2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
CID 23174537
2-[2,3,5,6-tetramethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174515
1-(4-methoxyphenyl)-N-phenylpyrazol-3-amine
CID 21272312
[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
CID 67792763
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
N-[(2,5-dimethylphenyl)methyl]-1-phenylpyrazol-3-amine
CID 55923444
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione
CID 70614302
2-(1-methylpyrrol-2-yl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315845
2-[3,6-dimethoxy-2-methyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174534

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol?
The IUPAC name of 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol (CID 23174507) is 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol.
What is the SMILES notation for 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol?
The canonical SMILES for 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol is C=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1O.
What is the InChIKey of 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol?
The InChIKey is YHQZYXJWLJCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-3-8-16-14-18(15-17(9-4-2)21(16)25)22-20-12-13-24(23-20)19-10-6-5-7-11-19/h3-7,10-15,25H,1-2,8-9H2,(H,22,23).
What are the key properties of 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol?
4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol has a molecular weight of 331.42 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol is sourced from PubChem (CID 23174507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).