2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C16H22ClN5O — CID 56778912

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCCCC2Cn2cccn2)c(C)c1Cl
InChIInChI=1S/C16H22ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-4-3-6-14(21)10-20-8-5-7-18-20/h5,7-8,14H,3-4,6,9-11H2,1-2H3
InChIKeyQABCXEWALZHSGZ-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.43
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 56778912) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID56778912
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCCCC2Cn2cccn2)c(C)c1Cl
InChIInChI=1S/C16H22ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-4-3-6-14(21)10-20-8-5-7-18-20/h5,7-8,14H,3-4,6,9-11H2,1-2H3
InChIKeyQABCXEWALZHSGZ-UHFFFAOYSA-N
XLogP2.43
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 6499812
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-[(4-methyl-1H-pyrazol-1-yl)methyl]pyrrolidin-1-yl}ethan-1-one
CID 56779421
2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4771902
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531231
1-(3-Pyrazol-1-ylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 53561981
[2-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 53617276
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 53621017
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 53623406
1-(4-Acetylpiperazin-1-yl)-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 53623706
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779092
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 56781749
2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
CID 70736557

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 56778912) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is Cc1nn(CC(=O)N2CCCCC2Cn2cccn2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is QABCXEWALZHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-4-3-6-14(21)10-20-8-5-7-18-20/h5,7-8,14H,3-4,6,9-11H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 335.84 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56778912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).