5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid

C20H20N4O3S — CID 119183904

IUPAC5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCc1csc(C2CCN(C(=O)c3cc(C(=O)O)nn3-c3ccccc3)CC2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-12-28-18(21-13)14-7-9-23(10-8-14)19(25)17-11-16(20(26)27)22-24(17)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,26,27)
InChIKeyLFXIJLQQFGPEHW-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.36
Rot. Bonds4

About 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid

5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 119183904) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID119183904
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCc1csc(C2CCN(C(=O)c3cc(C(=O)O)nn3-c3ccccc3)CC2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-12-28-18(21-13)14-7-9-23(10-8-14)19(25)17-11-16(20(26)27)22-24(17)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,26,27)
InChIKeyLFXIJLQQFGPEHW-UHFFFAOYSA-N
XLogP3.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid (CID 119183904) is 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid is Cc1csc(C2CCN(C(=O)c3cc(C(=O)O)nn3-c3ccccc3)CC2)n1.
What is the InChIKey of 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is LFXIJLQQFGPEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-12-28-18(21-13)14-7-9-23(10-8-14)19(25)17-11-16(20(26)27)22-24(17)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,26,27).
What are the key properties of 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid?
5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 119183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).