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

C24H26N6O2 — CID 19799526

IUPACethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-3-5-8-19-15-22(24(31)32-4-2)27-30(19)16-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23-25-28-29-26-23/h6-7,9-15H,3-5,8,16H2,1-2H3,(H,25,26,28,29)
InChIKeySLIRDFMAQFYWNI-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 19799526) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID19799526
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Nameethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-3-5-8-19-15-22(24(31)32-4-2)27-30(19)16-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23-25-28-29-26-23/h6-7,9-15H,3-5,8,16H2,1-2H3,(H,25,26,28,29)
InChIKeySLIRDFMAQFYWNI-UHFFFAOYSA-N
XLogP4.30
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (CID 19799526) is ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is CCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is SLIRDFMAQFYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-5-8-19-15-22(24(31)32-4-2)27-30(19)16-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23-25-28-29-26-23/h6-7,9-15H,3-5,8,16H2,1-2H3,(H,25,26,28,29).
What are the key properties of ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19799526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).