4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid

C20H25N3O3S — CID 59516092

IUPAC4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-12-27-19-17(18(24)22-15-6-4-3-5-7-15)13-21-23(19)16-10-8-14(9-11-16)20(25)26/h8-11,13,15H,2-7,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyWRUCIVYHYJGMDK-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.14
Rot. Bonds7

About 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid

4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 59516092) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID59516092
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-12-27-19-17(18(24)22-15-6-4-3-5-7-15)13-21-23(19)16-10-8-14(9-11-16)20(25)26/h8-11,13,15H,2-7,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyWRUCIVYHYJGMDK-UHFFFAOYSA-N
XLogP4.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 59516092) is 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is WRUCIVYHYJGMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-12-27-19-17(18(24)22-15-6-4-3-5-7-15)13-21-23(19)16-10-8-14(9-11-16)20(25)26/h8-11,13,15H,2-7,12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 387.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59516092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).