3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid

C20H25N3O3S — CID 59516084

IUPAC3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H25N3O3S/c1-2-11-27-19-17(18(24)22-15-8-4-3-5-9-15)13-21-23(19)16-10-6-7-14(12-16)20(25)26/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyBDZUZNJQNGZOIM-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.14
Rot. Bonds7

About 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid

3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 59516084) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID59516084
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H25N3O3S/c1-2-11-27-19-17(18(24)22-15-8-4-3-5-9-15)13-21-23(19)16-10-6-7-14(12-16)20(25)26/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyBDZUZNJQNGZOIM-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 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 59516084) is 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is BDZUZNJQNGZOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-11-27-19-17(18(24)22-15-8-4-3-5-9-15)13-21-23(19)16-10-6-7-14(12-16)20(25)26/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
3-[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 3-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59516084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).