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

C30H30N6O2 — CID 14971695

IUPACethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-10-27-26(28(30(37)38-4-2)36(33-27)20-22-11-6-5-7-12-22)19-21-15-17-23(18-16-21)24-13-8-9-14-25(24)29-31-34-35-32-29/h5-9,11-18H,3-4,10,19-20H2,1-2H3,(H,31,32,34,35)
InChIKeyDQARLNOUQUUEOQ-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.50
Rot. Bonds10

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

ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (PubChem CID 14971695) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
PubChem CID14971695
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Nameethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-10-27-26(28(30(37)38-4-2)36(33-27)20-22-11-6-5-7-12-22)19-21-15-17-23(18-16-21)24-13-8-9-14-25(24)29-31-34-35-32-29/h5-9,11-18H,3-4,10,19-20H2,1-2H3,(H,31,32,34,35)
InChIKeyDQARLNOUQUUEOQ-UHFFFAOYSA-N
XLogP5.50
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.50
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-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (CID 14971695) is ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is CCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The InChIKey is DQARLNOUQUUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-10-27-26(28(30(37)38-4-2)36(33-27)20-22-11-6-5-7-12-22)19-21-15-17-23(18-16-21)24-13-8-9-14-25(24)29-31-34-35-32-29/h5-9,11-18H,3-4,10,19-20H2,1-2H3,(H,31,32,34,35).
What are the key properties of ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).