ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate

C19H21N3O2 — CID 70362165

IUPACethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2ccn(C3=CCCC=C3)n2)cc1
InChIInChI=1S/C19H21N3O2/c1-2-24-19(23)14-15-8-10-16(11-9-15)20-18-12-13-22(21-18)17-6-4-3-5-7-17/h4,6-13H,2-3,5,14H2,1H3,(H,20,21)
InChIKeyHHDLRLBDTNJRPD-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate

ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate (PubChem CID 70362165) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate
PubChem CID70362165
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nameethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2ccn(C3=CCCC=C3)n2)cc1
InChIInChI=1S/C19H21N3O2/c1-2-24-19(23)14-15-8-10-16(11-9-15)20-18-12-13-22(21-18)17-6-4-3-5-7-17/h4,6-13H,2-3,5,14H2,1H3,(H,20,21)
InChIKeyHHDLRLBDTNJRPD-UHFFFAOYSA-N
XLogP3.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[3-(4-methoxyanilino)pyrazol-1-yl]phenyl]acetate
CID 139631069
[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate
CID 67793918
N-(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)-5-methyl-1-phenylpyrazol-3-amine
CID 163820389
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
CID 118037309
ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate
CID 142030495
ethyl 2-[4-[(3-aminoquinolin-4-yl)amino]phenyl]acetate
CID 57058432
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-[4-[[6-ethyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]phenyl]acetate
CID 156544026
ethyl 2-phenylacetate
CID 7590
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]acetate
CID 124673407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate (CID 70362165) is ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2ccn(C3=CCCC=C3)n2)cc1.
What is the InChIKey of ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate?
The InChIKey is HHDLRLBDTNJRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-24-19(23)14-15-8-10-16(11-9-15)20-18-12-13-22(21-18)17-6-4-3-5-7-17/h4,6-13H,2-3,5,14H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate?
ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate has a molecular weight of 323.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate is sourced from PubChem (CID 70362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).