methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate

C22H29N3O3S — CID 59516070

IUPACmethyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-13-29-22-19(21(27)24-17-7-5-4-6-8-17)15-23-25(22)18-11-9-16(10-12-18)14-20(26)28-2/h9-12,15,17H,3-8,13-14H2,1-2H3,(H,24,27)
InChIKeyOIRPPWMKIWYKQR-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.15
Rot. Bonds8

About methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate

methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate (PubChem CID 59516070) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
PubChem CID59516070
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namemethyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
SMILESCCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-13-29-22-19(21(27)24-17-7-5-4-6-8-17)15-23-25(22)18-11-9-16(10-12-18)14-20(26)28-2/h9-12,15,17H,3-8,13-14H2,1-2H3,(H,24,27)
InChIKeyOIRPPWMKIWYKQR-UHFFFAOYSA-N
XLogP4.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate (CID 59516070) is methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate is CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate?
The InChIKey is OIRPPWMKIWYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-13-29-22-19(21(27)24-17-7-5-4-6-8-17)15-23-25(22)18-11-9-16(10-12-18)14-20(26)28-2/h9-12,15,17H,3-8,13-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate?
methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate has a molecular weight of 415.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 59516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).