N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide

C28H37N5O4S — CID 53336407

IUPACN-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1
InChIInChI=1S/C28H37N5O4S/c1-5-31-21-24(28(34)33(22(3)4)20-23-12-8-7-9-13-23)27(29-31)38(35,36)32-18-16-30(17-19-32)25-14-10-11-15-26(25)37-6-2/h7-15,21-22H,5-6,16-20H2,1-4H3
InChIKeyQJDZJEPCEIVTBD-UHFFFAOYSA-N
MW539.70 g/mol
LogP3.86
Rot. Bonds10

About N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide

N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 53336407) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID53336407
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1
InChIInChI=1S/C28H37N5O4S/c1-5-31-21-24(28(34)33(22(3)4)20-23-12-8-7-9-13-23)27(29-31)38(35,36)32-18-16-30(17-19-32)25-14-10-11-15-26(25)37-6-2/h7-15,21-22H,5-6,16-20H2,1-4H3
InChIKeyQJDZJEPCEIVTBD-UHFFFAOYSA-N
XLogP3.86
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-butyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N-ethyl-1-propylpyrazole-4-carboxamide
CID 53336426
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 53200671
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142754
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
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506
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-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336391
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
CID 95186237
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide (CID 53336407) is N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide is CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1.
What is the InChIKey of N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is QJDZJEPCEIVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-5-31-21-24(28(34)33(22(3)4)20-23-12-8-7-9-13-23)27(29-31)38(35,36)32-18-16-30(17-19-32)25-14-10-11-15-26(25)37-6-2/h7-15,21-22H,5-6,16-20H2,1-4H3.
What are the key properties of N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide?
N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 53336407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).