[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C21H29N3OS — CID 45241960

IUPAC[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCCn1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)c1C
InChIInChI=1S/C21H29N3OS/c1-4-11-24-16(2)19(13-22-24)15-23-12-5-6-18(14-23)21(25)17-7-9-20(26-3)10-8-17/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3
InChIKeyLXKYEJXHIDIDMY-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.42
Rot. Bonds7

About [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 45241960) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID45241960
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCCn1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)c1C
InChIInChI=1S/C21H29N3OS/c1-4-11-24-16(2)19(13-22-24)15-23-12-5-6-18(14-23)21(25)17-7-9-20(26-3)10-8-17/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3
InChIKeyLXKYEJXHIDIDMY-UHFFFAOYSA-N
XLogP4.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 45241960) is [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CCCn1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)c1C.
What is the InChIKey of [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is LXKYEJXHIDIDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-4-11-24-16(2)19(13-22-24)15-23-12-5-6-18(14-23)21(25)17-7-9-20(26-3)10-8-17/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3.
What are the key properties of [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 371.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45241960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).