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

C23H24N6O2 — CID 10645564

IUPAC1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)O)c1C
InChIInChI=1S/C23H24N6O2/c1-3-4-13-29-15(2)21(23(30)31)20(26-29)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28)
InChIKeyLSFJDFKWFYMGMX-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.13
Rot. Bonds8

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

1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10645564) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10645564
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)O)c1C
InChIInChI=1S/C23H24N6O2/c1-3-4-13-29-15(2)21(23(30)31)20(26-29)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28)
InChIKeyLSFJDFKWFYMGMX-UHFFFAOYSA-N
XLogP4.13
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10645564) is 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)O)c1C.
What is the InChIKey of 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is LSFJDFKWFYMGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-3-4-13-29-15(2)21(23(30)31)20(26-29)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28).
What are the key properties of 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 416.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10645564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).