4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H27N5O — CID 95725370

IUPAC4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC[C@@H](Cn3ccnc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H27N5O/c1-17-20(21(27)26(23(17)2)19-8-4-3-5-9-19)15-24-11-6-7-18(13-24)14-25-12-10-22-16-25/h3-5,8-10,12,16,18H,6-7,11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyZUSMULHZCMQLJT-GOSISDBHSA-N
MW365.48 g/mol
LogP2.59
Rot. Bonds5

About 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 95725370) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID95725370
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC[C@@H](Cn3ccnc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H27N5O/c1-17-20(21(27)26(23(17)2)19-8-4-3-5-9-19)15-24-11-6-7-18(13-24)14-25-12-10-22-16-25/h3-5,8-10,12,16,18H,6-7,11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyZUSMULHZCMQLJT-GOSISDBHSA-N
XLogP2.59
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
CID 99934368
3-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 95717145
5-[[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99932937
4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42311444
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28871487
(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 99962032
(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
CID 95711329
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23962263
1,5-dimethyl-4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 74243894

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 95725370) is 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CCC[C@@H](Cn3ccnc3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZUSMULHZCMQLJT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O/c1-17-20(21(27)26(23(17)2)19-8-4-3-5-9-19)15-24-11-6-7-18(13-24)14-25-12-10-22-16-25/h3-5,8-10,12,16,18H,6-7,11,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 365.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 95725370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).