(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C17H21N3O — CID 90494869

IUPAC(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C17H21N3O/c1-14-3-5-16(6-4-14)17(21)19-11-7-15(8-12-19)13-20-10-2-9-18-20/h2-6,9-10,15H,7-8,11-13H2,1H3
InChIKeyKEJIRBSINDAONX-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.74
Rot. Bonds3

About (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 90494869) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID90494869
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C17H21N3O/c1-14-3-5-16(6-4-14)17(21)19-11-7-15(8-12-19)13-20-10-2-9-18-20/h2-6,9-10,15H,7-8,11-13H2,1H3
InChIKeyKEJIRBSINDAONX-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 99817438
(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494885
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494929
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 25368785
(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119947130
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95193057
5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001709
[6-[[(3R)-oxolan-3-yl]amino]-3-pyridinyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 25372870
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 90494869) is (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is KEJIRBSINDAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14-3-5-16(6-4-14)17(21)19-11-7-15(8-12-19)13-20-10-2-9-18-20/h2-6,9-10,15H,7-8,11-13H2,1H3.
What are the key properties of (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 283.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90494869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).