ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate

C19H17N7O2 — CID 117076249

IUPACethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cc(Nc3nnnn3-c3ccccc3)cn2)c1
InChIInChI=1S/C19H17N7O2/c1-2-28-18(27)14-7-6-10-17(11-14)25-13-15(12-20-25)21-19-22-23-24-26(19)16-8-4-3-5-9-16/h3-13H,2H2,1H3,(H,21,22,24)
InChIKeyGCHIAFDXRXSZEQ-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate

ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate (PubChem CID 117076249) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate
PubChem CID117076249
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nameethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cc(Nc3nnnn3-c3ccccc3)cn2)c1
InChIInChI=1S/C19H17N7O2/c1-2-28-18(27)14-7-6-10-17(11-14)25-13-15(12-20-25)21-19-22-23-24-26(19)16-8-4-3-5-9-16/h3-13H,2H2,1H3,(H,21,22,24)
InChIKeyGCHIAFDXRXSZEQ-UHFFFAOYSA-N
XLogP2.77
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(1-phenyltetrazol-5-yl)amino]benzoic acid
CID 43172025
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzamide
CID 117076261
ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
CID 66539015
methyl 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 117076127
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
ethyl 5-methyl-1-[4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 43072027
ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
CID 30310329

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate (CID 117076249) is ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2cc(Nc3nnnn3-c3ccccc3)cn2)c1.
What is the InChIKey of ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate?
The InChIKey is GCHIAFDXRXSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-2-28-18(27)14-7-6-10-17(11-14)25-13-15(12-20-25)21-19-22-23-24-26(19)16-8-4-3-5-9-16/h3-13H,2H2,1H3,(H,21,22,24).
What are the key properties of ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate?
ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate has a molecular weight of 375.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1-phenyltetrazol-5-yl)amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 117076249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).