2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C28H33N5O3 — CID 42574776

IUPAC2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H33N5O3/c1-36-24-12-10-22(11-13-24)27-25(20-33(29-27)23-8-4-2-5-9-23)28(35)32-18-16-30(17-19-32)21-26(34)31-14-6-3-7-15-31/h2,4-5,8-13,20H,3,6-7,14-19,21H2,1H3
InChIKeyFPSVLWXCALKSRF-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 42574776) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID42574776
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H33N5O3/c1-36-24-12-10-22(11-13-24)27-25(20-33(29-27)23-8-4-2-5-9-23)28(35)32-18-16-30(17-19-32)21-26(34)31-14-6-3-7-15-31/h2,4-5,8-13,20H,3,6-7,14-19,21H2,1H3
InChIKeyFPSVLWXCALKSRF-UHFFFAOYSA-N
XLogP3.32
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644298
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763166
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55644258
2-[4-[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428063
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 42574776) is 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is FPSVLWXCALKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-36-24-12-10-22(11-13-24)27-25(20-33(29-27)23-8-4-2-5-9-23)28(35)32-18-16-30(17-19-32)21-26(34)31-14-6-3-7-15-31/h2,4-5,8-13,20H,3,6-7,14-19,21H2,1H3.
What are the key properties of 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 487.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 42574776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).