[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C28H33N5O4S — CID 53336391

IUPAC[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33N5O4S/c1-3-37-26-12-8-7-11-25(26)31-17-19-33(20-18-31)38(35,36)27-24(21-30(2)29-27)28(34)32-15-13-23(14-16-32)22-9-5-4-6-10-22/h4-13,21H,3,14-20H2,1-2H3
InChIKeyBGMLUPQTYPEPSM-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.26
Rot. Bonds7

About [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 53336391) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID53336391
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33N5O4S/c1-3-37-26-12-8-7-11-25(26)31-17-19-33(20-18-31)38(35,36)27-24(21-30(2)29-27)28(34)32-15-13-23(14-16-32)22-9-5-4-6-10-22/h4-13,21H,3,14-20H2,1-2H3
InChIKeyBGMLUPQTYPEPSM-UHFFFAOYSA-N
XLogP3.26
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336445
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-propylpyrazole-4-carboxamide
CID 53142726
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336579
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 53142735
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propylpyrazole-4-carboxamide
CID 53142746
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53336427
(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
CID 53336468
N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 53336407
N-butyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N-ethyl-1-propylpyrazole-4-carboxamide
CID 53336426
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 53200671
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 53336391) is [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1.
What is the InChIKey of [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is BGMLUPQTYPEPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-3-37-26-12-8-7-11-25(26)31-17-19-33(20-18-31)38(35,36)27-24(21-30(2)29-27)28(34)32-15-13-23(14-16-32)22-9-5-4-6-10-22/h4-13,21H,3,14-20H2,1-2H3.
What are the key properties of [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 535.67 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 53336391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).