[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone

C25H29FN4O3 — CID 37280547

IUPAC[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C25H29FN4O3/c1-17-24(18(2)30(27-17)21-7-5-20(26)6-8-21)25(31)29-13-11-28(12-14-29)16-19-15-22(32-3)9-10-23(19)33-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyATWVGIUVUJMJPO-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.60
Rot. Bonds6

About [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 37280547) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
PubChem CID37280547
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C25H29FN4O3/c1-17-24(18(2)30(27-17)21-7-5-20(26)6-8-21)25(31)29-13-11-28(12-14-29)16-19-15-22(32-3)9-10-23(19)33-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyATWVGIUVUJMJPO-UHFFFAOYSA-N
XLogP3.60
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46628525
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CID 31363447
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 26370104
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(7-fluoroquinoxalin-5-yl)methanone
CID 112844489
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20865028
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone (CID 37280547) is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The canonical SMILES for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone is COc1ccc(OC)c(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1.
What is the InChIKey of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The InChIKey is ATWVGIUVUJMJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-17-24(18(2)30(27-17)21-7-5-20(26)6-8-21)25(31)29-13-11-28(12-14-29)16-19-15-22(32-3)9-10-23(19)33-4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 452.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 37280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).