1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one

C21H30N4O — CID 90506613

IUPAC1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H30N4O/c1-5-18(6-2)21(26)24-14-12-23(13-15-24)20-16(3)22-25(17(20)4)19-10-8-7-9-11-19/h7-11,18H,5-6,12-15H2,1-4H3
InChIKeyYXNIWRMTGFSXRU-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 90506613) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID90506613
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H30N4O/c1-5-18(6-2)21(26)24-14-12-23(13-15-24)20-16(3)22-25(17(20)4)19-10-8-7-9-11-19/h7-11,18H,5-6,12-15H2,1-4H3
InChIKeyYXNIWRMTGFSXRU-UHFFFAOYSA-N
XLogP3.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
cyclopentyl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506616
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 56764533
N-(4-tert-butylphenyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carboxamide
CID 90507044
(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506637
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506717
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 90507036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one (CID 90506613) is 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(c2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is YXNIWRMTGFSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-18(6-2)21(26)24-14-12-23(13-15-24)20-16(3)22-25(17(20)4)19-10-8-7-9-11-19/h7-11,18H,5-6,12-15H2,1-4H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 90506613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).