1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one

C24H33N5O5S — CID 53336445

IUPAC1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
SMILESCCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1
InChIInChI=1S/C24H33N5O5S/c1-3-11-28-18-20(24(31)27-12-9-19(30)10-13-27)23(25-28)35(32,33)29-16-14-26(15-17-29)21-7-5-6-8-22(21)34-4-2/h5-8,18H,3-4,9-17H2,1-2H3
InChIKeyMJDVSGSGRVQUGM-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.01
Rot. Bonds8

About 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one

1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one (PubChem CID 53336445) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
PubChem CID53336445
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
SMILESCCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1
InChIInChI=1S/C24H33N5O5S/c1-3-11-28-18-20(24(31)27-12-9-19(30)10-13-27)23(25-28)35(32,33)29-16-14-26(15-17-29)21-7-5-6-8-22(21)34-4-2/h5-8,18H,3-4,9-17H2,1-2H3
InChIKeyMJDVSGSGRVQUGM-UHFFFAOYSA-N
XLogP2.01
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53336427
N-butyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N-ethyl-1-propylpyrazole-4-carboxamide
CID 53336426
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336715
[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336391
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propylpyrazole-4-carboxamide
CID 53142746
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-propylpyrazole-4-carboxamide
CID 53142726
N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 53336407
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 53200671
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
CID 53336781
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142754
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53336711

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one?
The IUPAC name of 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one (CID 53336445) is 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one.
What is the SMILES notation for 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one?
The canonical SMILES for 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one is CCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1.
What is the InChIKey of 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one?
The InChIKey is MJDVSGSGRVQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-3-11-28-18-20(24(31)27-12-9-19(30)10-13-27)23(25-28)35(32,33)29-16-14-26(15-17-29)21-7-5-6-8-22(21)34-4-2/h5-8,18H,3-4,9-17H2,1-2H3.
What are the key properties of 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one?
1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one has a molecular weight of 503.63 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one is sourced from PubChem (CID 53336445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).