4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid

C21H27N3O3S — CID 25005580

IUPAC4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-13-28-20-18(19(25)23(2)16-7-5-4-6-8-16)14-22-24(20)17-11-9-15(10-12-17)21(26)27/h9-12,14,16H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyBICVKEYNPZYVKI-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid

4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25005580) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25005580
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-13-28-20-18(19(25)23(2)16-7-5-4-6-8-16)14-22-24(20)17-11-9-15(10-12-17)21(26)27/h9-12,14,16H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyBICVKEYNPZYVKI-UHFFFAOYSA-N
XLogP4.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-Adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25005578
4-[4-(2-Adamantylcarbamoyl)-5-cyclohexylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007066
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007438
4-[4-[[5-(Difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
4-[4-(2-Adamantylcarbamoyl)-5-ethylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007798
4-[4-(2-Adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid
CID 25007799
4-[4-(5-Methanesulfonyl-adamantan-2-ylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]-benzoic acid
CID 25007800
3-[4-(Cyclohexylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 59516084
4-[4-(Cyclohexylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 59516092
4-[4-[(5-Hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453633
4-[4-[(5-Methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453634
4-[(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid
CID 2311835

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 25005580) is 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is BICVKEYNPZYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-13-28-20-18(19(25)23(2)16-7-5-4-6-8-16)14-22-24(20)17-11-9-15(10-12-17)21(26)27/h9-12,14,16H,3-8,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 401.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(methyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25005580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).