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

C32H34N6O2 — CID 14971691

IUPACethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(CCc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H34N6O2/c1-3-5-15-29-28(30(32(39)40-4-2)38(35-29)21-20-23-11-7-6-8-12-23)22-24-16-18-25(19-17-24)26-13-9-10-14-27(26)31-33-36-37-34-31/h6-14,16-19H,3-5,15,20-22H2,1-2H3,(H,33,34,36,37)
InChIKeyIZYBVNUTCITXJV-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.08
Rot. Bonds12

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

ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (PubChem CID 14971691) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
PubChem CID14971691
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Nameethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(CCc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H34N6O2/c1-3-5-15-29-28(30(32(39)40-4-2)38(35-29)21-20-23-11-7-6-8-12-23)22-24-16-18-25(19-17-24)26-13-9-10-14-27(26)31-33-36-37-34-31/h6-14,16-19H,3-5,15,20-22H2,1-2H3,(H,33,34,36,37)
InChIKeyIZYBVNUTCITXJV-UHFFFAOYSA-N
XLogP6.08
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (CID 14971691) is ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is CCCCc1nn(CCc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The InChIKey is IZYBVNUTCITXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-3-5-15-29-28(30(32(39)40-4-2)38(35-29)21-20-23-11-7-6-8-12-23)22-24-16-18-25(19-17-24)26-13-9-10-14-27(26)31-33-36-37-34-31/h6-14,16-19H,3-5,15,20-22H2,1-2H3,(H,33,34,36,37).
What are the key properties of ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).