2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate

C20H17N4O2- — CID 23174537

IUPAC2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1C(C#N)C(=O)[O-]
InChIInChI=1S/C20H18N4O2/c1-13-10-15(11-14(2)19(13)17(12-21)20(25)26)22-18-8-9-24(23-18)16-6-4-3-5-7-16/h3-11,17H,1-2H3,(H,22,23)(H,25,26)/p-1
InChIKeyGZFONCLRJYBOBM-UHFFFAOYSA-M
MW345.38 g/mol
LogP2.59
Rot. Bonds5

About 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate

2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate (PubChem CID 23174537) has the molecular formula C20H17N4O2- and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate.

Molecular Properties

Compound Name2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
PubChem CID23174537
Molecular FormulaC20H17N4O2-
Molecular Weight345.38 g/mol
Exact Mass345.14
IUPAC Name2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1C(C#N)C(=O)[O-]
InChIInChI=1S/C20H18N4O2/c1-13-10-15(11-14(2)19(13)17(12-21)20(25)26)22-18-8-9-24(23-18)16-6-4-3-5-7-16/h3-11,17H,1-2H3,(H,22,23)(H,25,26)/p-1
InChIKeyGZFONCLRJYBOBM-UHFFFAOYSA-M
XLogP2.59
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
CID 23174493
[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
CID 67792763
1-phenyl-N-(2,3,5,6-tetramethylphenyl)pyrazol-3-amine
CID 173348604
4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
CID 23174507
4-(3-anilinopyrazol-1-yl)phenol
CID 21272353
2-[2,3,5,6-tetramethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174515
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
4-[(3,4-dimethylphenyl)sulfamoyl]-N-(1-phenylpyrazol-3-yl)benzamide
CID 55537355
oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
CID 175374186
1-(4-methoxyphenyl)-N-phenylpyrazol-3-amine
CID 21272312
N-[(2,5-dimethylphenyl)methyl]-1-phenylpyrazol-3-amine
CID 55923444
(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 119278200

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate?
The IUPAC name of 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate (CID 23174537) is 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate.
What is the SMILES notation for 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate?
The canonical SMILES for 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1C(C#N)C(=O)[O-].
What is the InChIKey of 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate?
The InChIKey is GZFONCLRJYBOBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N4O2/c1-13-10-15(11-14(2)19(13)17(12-21)20(25)26)22-18-8-9-24(23-18)16-6-4-3-5-7-16/h3-11,17H,1-2H3,(H,22,23)(H,25,26)/p-1.
What are the key properties of 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate?
2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate has a molecular weight of 345.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate is sourced from PubChem (CID 23174537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).