methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate

C20H25N3O4S — CID 59516099

IUPACmethyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)NC2CCOCC2)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-12-28-19-17(18(24)22-15-8-10-27-11-9-15)13-21-23(19)16-6-4-14(5-7-16)20(25)26-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,24)
InChIKeyCYMWLDTXJGEESS-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.07
Rot. Bonds7

About methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate

methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate (PubChem CID 59516099) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate
PubChem CID59516099
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)NC2CCOCC2)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-12-28-19-17(18(24)22-15-8-10-27-11-9-15)13-21-23(19)16-6-4-14(5-7-16)20(25)26-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,24)
InChIKeyCYMWLDTXJGEESS-UHFFFAOYSA-N
XLogP3.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
CID 59516070
methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate
CID 90844705
4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453634
4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate
CID 59516103
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
5-ethyl-N-(4-methylcyclohexyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 46582332
methyl 5-amino-1-[4-(morpholine-4-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363474
N-cyclopropyl-1-(4-nitrophenyl)-5-propylpyrazole-4-carboxamide
CID 83282099
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
ethyl 1-[4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55894730
5-amino-N-cyclohexyl-1-[4-(methylperoxymethyl)phenyl]pyrazole-4-carboxamide
CID 88902817

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate (CID 59516099) is methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate is CCCSc1c(C(=O)NC2CCOCC2)cnn1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate?
The InChIKey is CYMWLDTXJGEESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-12-28-19-17(18(24)22-15-8-10-27-11-9-15)13-21-23(19)16-6-4-14(5-7-16)20(25)26-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate?
methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate is sourced from PubChem (CID 59516099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).