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

C25H28N6O2 — CID 19799507

IUPACpropan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OC(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6O2/c1-4-5-8-20-15-23(25(32)33-17(2)3)28-31(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)24-26-29-30-27-24/h6-7,9-15,17H,4-5,8,16H2,1-3H3,(H,26,27,29,30)
InChIKeyDPOYCHPBTBDSAW-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.69
Rot. Bonds9

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

propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 19799507) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID19799507
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Namepropan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OC(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6O2/c1-4-5-8-20-15-23(25(32)33-17(2)3)28-31(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)24-26-29-30-27-24/h6-7,9-15,17H,4-5,8,16H2,1-3H3,(H,26,27,29,30)
InChIKeyDPOYCHPBTBDSAW-UHFFFAOYSA-N
XLogP4.69
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (CID 19799507) is propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is CCCCc1cc(C(=O)OC(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is DPOYCHPBTBDSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-5-8-20-15-23(25(32)33-17(2)3)28-31(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)24-26-29-30-27-24/h6-7,9-15,17H,4-5,8,16H2,1-3H3,(H,26,27,29,30).
What are the key properties of propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19799507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).