4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one

C21H26N6O — CID 72938712

IUPAC4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(c2nccn2Cc2ccncc2)CC1
InChIInChI=1S/C21H26N6O/c28-20(3-1-2-18-14-24-25-15-18)26-11-6-19(7-12-26)21-23-10-13-27(21)16-17-4-8-22-9-5-17/h4-5,8-10,13-15,19H,1-3,6-7,11-12,16H2,(H,24,25)
InChIKeyHIIBZBJGPZWQGG-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.78
Rot. Bonds7

About 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one

4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 72938712) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID72938712
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(c2nccn2Cc2ccncc2)CC1
InChIInChI=1S/C21H26N6O/c28-20(3-1-2-18-14-24-25-15-18)26-11-6-19(7-12-26)21-23-10-13-27(21)16-17-4-8-22-9-5-17/h4-5,8-10,13-15,19H,1-3,6-7,11-12,16H2,(H,24,25)
InChIKeyHIIBZBJGPZWQGG-UHFFFAOYSA-N
XLogP2.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 72867933
2-cyclopentyl-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 72915173
N-cyclohexyl-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 72900440
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
CID 154899926
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72850820
[(1S,3R)-3-aminocyclopentyl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72876467
3-cyclopentyl-1-[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97282759
(3,4-dimethylphenyl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72892381
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
[5-(methoxymethyl)furan-2-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72841956
cyclopentyl-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97127492
(2-methyloxolan-2-yl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72855788

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one (CID 72938712) is 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one is O=C(CCCc1cn[nH]c1)N1CCC(c2nccn2Cc2ccncc2)CC1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is HIIBZBJGPZWQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c28-20(3-1-2-18-14-24-25-15-18)26-11-6-19(7-12-26)21-23-10-13-27(21)16-17-4-8-22-9-5-17/h4-5,8-10,13-15,19H,1-3,6-7,11-12,16H2,(H,24,25).
What are the key properties of 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 378.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72938712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).