[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C19H25N3OS — CID 52906675

IUPAC[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C19H25N3OS/c1-14-12-15(2)22(20-14)13-16-8-10-21(11-9-16)19(23)17-6-4-5-7-18(17)24-3/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyKFAVLDIHXBINAL-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.77
Rot. Bonds4

About [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 52906675) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID52906675
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C19H25N3OS/c1-14-12-15(2)22(20-14)13-16-8-10-21(11-9-16)19(23)17-6-4-5-7-18(17)24-3/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyKFAVLDIHXBINAL-UHFFFAOYSA-N
XLogP3.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 52906675) is [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1.
What is the InChIKey of [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is KFAVLDIHXBINAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-12-15(2)22(20-14)13-16-8-10-21(11-9-16)19(23)17-6-4-5-7-18(17)24-3/h4-7,12,16H,8-11,13H2,1-3H3.
What are the key properties of [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 343.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 52906675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).