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

C24H26N6O2 — CID 10670295

IUPACmethyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-4-5-14-30-21(22(16(2)27-30)24(31)32-3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyQAWLNXULQSSEGC-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.22
Rot. Bonds8

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

methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 10670295) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID10670295
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Namemethyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-4-5-14-30-21(22(16(2)27-30)24(31)32-3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyQAWLNXULQSSEGC-UHFFFAOYSA-N
XLogP4.22
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3-iso-propyl-1-propyl-5-((2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)-1H-pyrazole-4-carboxylic acid)
CID 9802759
CID 9911332
CID 9911332
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
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
1-butyl-3-ethyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 9824008
1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10070511
ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
CID 10258828
3-cyclopropyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 10550417
3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10552655
1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10572343

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate (CID 10670295) is methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is QAWLNXULQSSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-4-5-14-30-21(22(16(2)27-30)24(31)32-3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29).
What are the key properties of methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 10670295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).