[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C36H42N6O — CID 19331493

IUPAC[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C36H42N6O/c1-25-32(26(2)42(37-25)31-11-7-4-8-12-31)23-39-13-15-40(16-14-39)35(43)33-24-41(30-9-5-3-6-10-30)38-34(33)36-20-27-17-28(21-36)19-29(18-27)22-36/h3-12,24,27-29H,13-23H2,1-2H3
InChIKeyWYKIIWCAYJKGJN-UHFFFAOYSA-N
MW574.77 g/mol
LogP6.10
Rot. Bonds6

About [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331493) has the molecular formula C36H42N6O and a molecular weight of 574.77 g/mol. Its IUPAC name is [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19331493
Molecular FormulaC36H42N6O
Molecular Weight574.77 g/mol
Exact Mass574.34
IUPAC Name[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C36H42N6O/c1-25-32(26(2)42(37-25)31-11-7-4-8-12-31)23-39-13-15-40(16-14-39)35(43)33-24-41(30-9-5-3-6-10-30)38-34(33)36-20-27-17-28(21-36)19-29(18-27)22-36/h3-12,24,27-29H,13-23H2,1-2H3
InChIKeyWYKIIWCAYJKGJN-UHFFFAOYSA-N
XLogP6.10
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478060
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331736
3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 19477794
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331493) is [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is WYKIIWCAYJKGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O/c1-25-32(26(2)42(37-25)31-11-7-4-8-12-31)23-39-13-15-40(16-14-39)35(43)33-24-41(30-9-5-3-6-10-30)38-34(33)36-20-27-17-28(21-36)19-29(18-27)22-36/h3-12,24,27-29H,13-23H2,1-2H3.
What are the key properties of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 574.77 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).