2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone

C28H32N4O3 — CID 46377888

IUPAC2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(CC(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C28H32N4O3/c1-21-6-5-7-23(18-21)27-25(20-32(29-27)24-8-3-2-4-9-24)28(34)31-12-10-22(11-13-31)19-26(33)30-14-16-35-17-15-30/h2-9,18,20,22H,10-17,19H2,1H3
InChIKeyHSFDGVWZUTXXJR-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.95
Rot. Bonds5

About 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone

2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 46377888) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID46377888
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(CC(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C28H32N4O3/c1-21-6-5-7-23(18-21)27-25(20-32(29-27)24-8-3-2-4-9-24)28(34)31-12-10-22(11-13-31)19-26(33)30-14-16-35-17-15-30/h2-9,18,20,22H,10-17,19H2,1H3
InChIKeyHSFDGVWZUTXXJR-UHFFFAOYSA-N
XLogP3.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46377856
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 31444351
2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46377846
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 29202076
N-[[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781057
(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperidin-1-yl)methanone
CID 167974805
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613068
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]acetamide
CID 46377850
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone (CID 46377888) is 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(CC(=O)N3CCOCC3)CC2)c1.
What is the InChIKey of 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is HSFDGVWZUTXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-21-6-5-7-23(18-21)27-25(20-32(29-27)24-8-3-2-4-9-24)28(34)31-12-10-22(11-13-31)19-26(33)30-14-16-35-17-15-30/h2-9,18,20,22H,10-17,19H2,1H3.
What are the key properties of 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 472.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 46377888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).