azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone

C25H29N3O3 — CID 112793142

IUPACazocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCCC2)c(OC)c1
InChIInChI=1S/C25H29N3O3/c1-30-20-13-14-21(23(17-20)31-2)24-22(18-28(26-24)19-11-7-6-8-12-19)25(29)27-15-9-4-3-5-10-16-27/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3
InChIKeyROMPVANJKKMFGN-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.96
Rot. Bonds5

About azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone

azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 112793142) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID112793142
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameazocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCCC2)c(OC)c1
InChIInChI=1S/C25H29N3O3/c1-30-20-13-14-21(23(17-20)31-2)24-22(18-28(26-24)19-11-7-6-8-12-19)25(29)27-15-9-4-3-5-10-16-27/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3
InChIKeyROMPVANJKKMFGN-UHFFFAOYSA-N
XLogP4.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 29202082
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402162
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 30942340
3-(2,4-dimethoxyphenyl)-1-phenyl-N-(3-piperidin-1-ylpropyl)pyrazole-4-carboxamide
CID 35377857
3-(2,4-dimethoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 34766943
tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
CID 55509279
3-(2,4-dimethoxyphenyl)-1-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 112765029
3-(2,4-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 112795987
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42574776
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763080

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone (CID 112793142) is azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCCC2)c(OC)c1.
What is the InChIKey of azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is ROMPVANJKKMFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-20-13-14-21(23(17-20)31-2)24-22(18-28(26-24)19-11-7-6-8-12-19)25(29)27-15-9-4-3-5-10-16-27/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3.
What are the key properties of azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 112793142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).