methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate

C18H23N3O2S — CID 166284524

IUPACmethyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C2CCN(Cc3ccc(SC)cc3)CC2)[nH]n1
InChIInChI=1S/C18H23N3O2S/c1-23-18(22)17-11-16(19-20-17)14-7-9-21(10-8-14)12-13-3-5-15(24-2)6-4-13/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJHSDHDCBPKBILJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.30
Rot. Bonds5

About methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate

methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate (PubChem CID 166284524) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate
PubChem CID166284524
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C2CCN(Cc3ccc(SC)cc3)CC2)[nH]n1
InChIInChI=1S/C18H23N3O2S/c1-23-18(22)17-11-16(19-20-17)14-7-9-21(10-8-14)12-13-3-5-15(24-2)6-4-13/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJHSDHDCBPKBILJ-UHFFFAOYSA-N
XLogP3.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-(cyclopropylmethyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate
CID 166284523
5-(1-ethylpiperidin-4-yl)-1H-pyrazole-3-carboxylic acid
CID 115092279
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
2-amino-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 18426261
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate
CID 155958342
N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108747
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765591
5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
CID 166295363
(2R)-2-methoxy-N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide
CID 42193479
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate (CID 166284524) is methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate is COC(=O)c1cc(C2CCN(Cc3ccc(SC)cc3)CC2)[nH]n1.
What is the InChIKey of methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is JHSDHDCBPKBILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-18(22)17-11-16(19-20-17)14-7-9-21(10-8-14)12-13-3-5-15(24-2)6-4-13/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate?
methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 166284524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).