[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone

C28H30N4O — CID 47084944

IUPAC[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)n1
InChIInChI=1S/C28H30N4O/c1-21-17-22(2)32(29-21)19-23-7-5-10-25(18-23)28(33)31-15-13-30(14-16-31)20-26-11-6-9-24-8-3-4-12-27(24)26/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyDHTAZIXJNYLNNQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.66
Rot. Bonds5

About [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (PubChem CID 47084944) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
PubChem CID47084944
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)n1
InChIInChI=1S/C28H30N4O/c1-21-17-22(2)32(29-21)19-23-7-5-10-25(18-23)28(33)31-15-13-30(14-16-31)20-26-11-6-9-24-8-3-4-12-27(24)26/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyDHTAZIXJNYLNNQ-UHFFFAOYSA-N
XLogP4.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333727
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19290953
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19327676
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90508787
8-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70753586
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (CID 47084944) is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)n1.
What is the InChIKey of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is DHTAZIXJNYLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-21-17-22(2)32(29-21)19-23-7-5-10-25(18-23)28(33)31-15-13-30(14-16-31)20-26-11-6-9-24-8-3-4-12-27(24)26/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 438.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47084944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).