3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide

C27H43N5O4S — CID 53336427

IUPAC3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1
InChIInChI=1S/C27H43N5O4S/c1-7-13-31-20-23(27(33)30(18-21(3)4)19-22(5)6)26(28-31)37(34,35)32-16-14-29(15-17-32)24-11-9-10-12-25(24)36-8-2/h9-12,20-22H,7-8,13-19H2,1-6H3
InChIKeyXQVCTASVRYGIPU-UHFFFAOYSA-N
MW533.74 g/mol
LogP3.96
Rot. Bonds12

About 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide

3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide (PubChem CID 53336427) has the molecular formula C27H43N5O4S and a molecular weight of 533.74 g/mol. Its IUPAC name is 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide
PubChem CID53336427
Molecular FormulaC27H43N5O4S
Molecular Weight533.74 g/mol
Exact Mass533.30
IUPAC Name3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1
InChIInChI=1S/C27H43N5O4S/c1-7-13-31-20-23(27(33)30(18-21(3)4)19-22(5)6)26(28-31)37(34,35)32-16-14-29(15-17-32)24-11-9-10-12-25(24)36-8-2/h9-12,20-22H,7-8,13-19H2,1-6H3
InChIKeyXQVCTASVRYGIPU-UHFFFAOYSA-N
XLogP3.96
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N-ethyl-1-propylpyrazole-4-carboxamide
CID 53336426
1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336445
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-propylpyrazole-4-carboxamide
CID 53142746
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-propylpyrazole-4-carboxamide
CID 53142726
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
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
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53142824
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78815634

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide (CID 53336427) is 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1.
What is the InChIKey of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide?
The InChIKey is XQVCTASVRYGIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O4S/c1-7-13-31-20-23(27(33)30(18-21(3)4)19-22(5)6)26(28-31)37(34,35)32-16-14-29(15-17-32)24-11-9-10-12-25(24)36-8-2/h9-12,20-22H,7-8,13-19H2,1-6H3.
What are the key properties of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide?
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide has a molecular weight of 533.74 g/mol, XLogP of 3.96, 12 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-N,N-bis(2-methylpropyl)-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 53336427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).