ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate

C21H19N5O2 — CID 170459276

IUPACethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3
InChIKeyBFHMQIVAONQIIQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate (PubChem CID 170459276) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
PubChem CID170459276
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Nameethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3
InChIKeyBFHMQIVAONQIIQ-UHFFFAOYSA-N
XLogP3.36
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
CID 168897788
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627496
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate (CID 170459276) is ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1-n1cc(-c2ccccc2)nn1.
What is the InChIKey of ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The InChIKey is BFHMQIVAONQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 170459276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).