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

C31H29F3N6O2 — CID 14971681

IUPACethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H29F3N6O2/c1-3-5-13-26-24(28(30(41)42-4-2)40(37-26)27-14-9-8-12-25(27)31(32,33)34)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-35-38-39-36-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,35,36,38,39)
InChIKeyMAJVEPABMWEJIP-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.85
Rot. Bonds10

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

ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 14971681) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID14971681
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Nameethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H29F3N6O2/c1-3-5-13-26-24(28(30(41)42-4-2)40(37-26)27-14-9-8-12-25(27)31(32,33)34)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-35-38-39-36-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,35,36,38,39)
InChIKeyMAJVEPABMWEJIP-UHFFFAOYSA-N
XLogP6.85
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-Butyl-2-(2-chloro-phenyl)-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971698
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
3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971705
3-butyl-1-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971710
3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971716
1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971720
ethyl 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 9958963
ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
CID 10258828

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 14971681) is ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is MAJVEPABMWEJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-3-5-13-26-24(28(30(41)42-4-2)40(37-26)27-14-9-8-12-25(27)31(32,33)34)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-35-38-39-36-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,35,36,38,39).
What are the key properties of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 574.61 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).