ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate

C20H18N2O3 — CID 54461559

IUPACethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2
InChIInChI=1S/C20H18N2O3/c1-2-25-20(24)18-17-11-16-13(12-23)7-6-10-15(16)19(17)22(21-18)14-8-4-3-5-9-14/h3-10,23H,2,11-12H2,1H3
InChIKeyXBYRXABLTCWRDZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.11
Rot. Bonds4

About ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate

ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate (PubChem CID 54461559) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
PubChem CID54461559
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2
InChIInChI=1S/C20H18N2O3/c1-2-25-20(24)18-17-11-16-13(12-23)7-6-10-15(16)19(17)22(21-18)14-8-4-3-5-9-14/h3-10,23H,2,11-12H2,1H3
InChIKeyXBYRXABLTCWRDZ-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 7-oxo-6-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-1-phenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 90950309
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate (CID 54461559) is ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2.
What is the InChIKey of ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The InChIKey is XBYRXABLTCWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-25-20(24)18-17-11-16-13(12-23)7-6-10-15(16)19(17)22(21-18)14-8-4-3-5-9-14/h3-10,23H,2,11-12H2,1H3.
What are the key properties of ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate?
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate is sourced from PubChem (CID 54461559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).