3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C18H22N6O — CID 124994474

IUPAC3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@H]1CCCCN1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C18H22N6O/c1-13-12-19-21-18(13)16-8-4-5-10-23(16)17(25)9-11-24-15-7-3-2-6-14(15)20-22-24/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,19,21)/t16-/m1/s1
InChIKeyQEYXMOMQDMHDKM-MRXNPFEDSA-N
MW338.42 g/mol
LogP2.61
Rot. Bonds4

About 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 124994474) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID124994474
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@H]1CCCCN1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C18H22N6O/c1-13-12-19-21-18(13)16-8-4-5-10-23(16)17(25)9-11-24-15-7-3-2-6-14(15)20-22-24/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,19,21)/t16-/m1/s1
InChIKeyQEYXMOMQDMHDKM-MRXNPFEDSA-N
XLogP2.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110096331
3-(2-fluorophenyl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124950069
3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 125006402
3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 125022280
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821
1-[2-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124974089
2-ethoxy-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 73439591
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124952381
1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 124941970
[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124961992
3-[2-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 127247316

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 124994474) is 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is Cc1cn[nH]c1[C@H]1CCCCN1C(=O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QEYXMOMQDMHDKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-12-19-21-18(13)16-8-4-5-10-23(16)17(25)9-11-24-15-7-3-2-6-14(15)20-22-24/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,19,21)/t16-/m1/s1.
What are the key properties of 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 338.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124994474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).