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

C30H30N6O2 — CID 14971673

IUPACethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-5-15-27-26(28(30(37)38-4-2)36(33-27)23-11-7-6-8-12-23)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,31,32,34,35)
InChIKeyXFUMQLDTGSSFHR-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.83
Rot. Bonds10

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

ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (PubChem CID 14971673) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
PubChem CID14971673
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Nameethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-5-15-27-26(28(30(37)38-4-2)36(33-27)23-11-7-6-8-12-23)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,31,32,34,35)
InChIKeyXFUMQLDTGSSFHR-UHFFFAOYSA-N
XLogP5.83
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 ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-Dichlorophenyl)-4-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-3-propyl-1H-pyrazole-5-carboxylic acid
CID 10369813
5-Butyl-2-(2-chloro-phenyl)-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971698
3-butyl-1-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971702
3-butyl-1-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971704
3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 14971706
3-butyl-1-(4-methoxyphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971708
5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 14971714
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971715
5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 14971717
1-[2,4,6-Trichlorophenyl]-3-butyl-4-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 10325927
3-butyl-1-(2,3-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971701
3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971705

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (CID 14971673) is ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is CCCCc1nn(-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The InChIKey is XFUMQLDTGSSFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-5-15-27-26(28(30(37)38-4-2)36(33-27)23-11-7-6-8-12-23)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,31,32,34,35).
What are the key properties of ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).