[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C28H32N4O4 — CID 55469903

IUPAC[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1OC
InChIInChI=1S/C28H32N4O4/c1-35-24-11-10-21(18-25(24)36-2)26-23(19-32(29-26)22-8-4-3-5-9-22)28(34)31-16-12-20(13-17-31)27(33)30-14-6-7-15-30/h3-5,8-11,18-20H,6-7,12-17H2,1-2H3
InChIKeyKZSKSBQUBRPXFN-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.03
Rot. Bonds6

About [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 55469903) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID55469903
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1OC
InChIInChI=1S/C28H32N4O4/c1-35-24-11-10-21(18-25(24)36-2)26-23(19-32(29-26)22-8-4-3-5-9-22)28(34)31-16-12-20(13-17-31)27(33)30-14-6-7-15-30/h3-5,8-11,18-20H,6-7,12-17H2,1-2H3
InChIKeyKZSKSBQUBRPXFN-UHFFFAOYSA-N
XLogP4.03
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 27555135
[1-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55949559
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667286
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one
CID 31096486
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422
3-(3,4-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 112795990
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
N-(2-methoxyphenyl)-1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 38646128

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 55469903) is [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1OC.
What is the InChIKey of [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KZSKSBQUBRPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-35-24-11-10-21(18-25(24)36-2)26-23(19-32(29-26)22-8-4-3-5-9-22)28(34)31-16-12-20(13-17-31)27(33)30-14-6-7-15-30/h3-5,8-11,18-20H,6-7,12-17H2,1-2H3.
What are the key properties of [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 488.59 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55469903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).