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

C25H28N6O2 — CID 10623164

IUPAC1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(CCC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6O2/c1-3-5-15-31-22(23(25(32)33)21(28-31)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-26-29-30-27-24/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30)
InChIKeyQVXFTFJRPUWBDF-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.77
Rot. Bonds10

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

1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10623164) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10623164
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(CCC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6O2/c1-3-5-15-31-22(23(25(32)33)21(28-31)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-26-29-30-27-24/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30)
InChIKeyQVXFTFJRPUWBDF-UHFFFAOYSA-N
XLogP4.77
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 10575246
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10670846
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10789306
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10623164) is 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCCn1nc(CCC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QVXFTFJRPUWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-5-15-31-22(23(25(32)33)21(28-31)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-26-29-30-27-24/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30).
What are the key properties of 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10623164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).