[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

C22H27N5O — CID 90493280

IUPAC[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCCc1nccn1CC1CCN(C(=O)c2cc(-c3ccccc3)nn2C)CC1
InChIInChI=1S/C22H27N5O/c1-3-21-23-11-14-27(21)16-17-9-12-26(13-10-17)22(28)20-15-19(24-25(20)2)18-7-5-4-6-8-18/h4-8,11,14-15,17H,3,9-10,12-13,16H2,1-2H3
InChIKeyNEMCFRRRQPVFOF-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.40
Rot. Bonds5

About [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 90493280) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID90493280
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCCc1nccn1CC1CCN(C(=O)c2cc(-c3ccccc3)nn2C)CC1
InChIInChI=1S/C22H27N5O/c1-3-21-23-11-14-27(21)16-17-9-12-26(13-10-17)22(28)20-15-19(24-25(20)2)18-7-5-4-6-8-18/h4-8,11,14-15,17H,3,9-10,12-13,16H2,1-2H3
InChIKeyNEMCFRRRQPVFOF-UHFFFAOYSA-N
XLogP3.40
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 90493280) is [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is CCc1nccn1CC1CCN(C(=O)c2cc(-c3ccccc3)nn2C)CC1.
What is the InChIKey of [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is NEMCFRRRQPVFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-21-23-11-14-27(21)16-17-9-12-26(13-10-17)22(28)20-15-19(24-25(20)2)18-7-5-4-6-8-18/h4-8,11,14-15,17H,3,9-10,12-13,16H2,1-2H3.
What are the key properties of [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 90493280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).