ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate

C31H32N6O2 — CID 14971690

IUPACethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H32N6O2/c1-3-5-15-28-27(29(31(38)39-4-2)37(34-28)21-23-11-7-6-8-12-23)20-22-16-18-24(19-17-22)25-13-9-10-14-26(25)30-32-35-36-33-30/h6-14,16-19H,3-5,15,20-21H2,1-2H3,(H,32,33,35,36)
InChIKeyCRLOWBCKQSDTIH-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.89
Rot. Bonds11

About ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate

ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (PubChem CID 14971690) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
PubChem CID14971690
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Nameethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H32N6O2/c1-3-5-15-28-27(29(31(38)39-4-2)37(34-28)21-23-11-7-6-8-12-23)20-22-16-18-24(19-17-22)25-13-9-10-14-26(25)30-32-35-36-33-30/h6-14,16-19H,3-5,15,20-21H2,1-2H3,(H,32,33,35,36)
InChIKeyCRLOWBCKQSDTIH-UHFFFAOYSA-N
XLogP5.89
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (CID 14971690) is ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is CCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The InChIKey is CRLOWBCKQSDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-3-5-15-28-27(29(31(38)39-4-2)37(34-28)21-23-11-7-6-8-12-23)20-22-16-18-24(19-17-22)25-13-9-10-14-26(25)30-32-35-36-33-30/h6-14,16-19H,3-5,15,20-21H2,1-2H3,(H,32,33,35,36).
What are the key properties of ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).