3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide

C25H31N5O4S — CID 53142735

IUPAC3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2ccccc2C)CC1
InChIInChI=1S/C25H31N5O4S/c1-4-34-23-12-8-7-11-22(23)29-13-15-30(16-14-29)35(32,33)25-21(18-28(3)27-25)24(31)26-17-20-10-6-5-9-19(20)2/h5-12,18H,4,13-17H2,1-3H3,(H,26,31)
InChIKeyIKZHECUPIVNUPU-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.57
Rot. Bonds8

About 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide

3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 53142735) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID53142735
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2ccccc2C)CC1
InChIInChI=1S/C25H31N5O4S/c1-4-34-23-12-8-7-11-22(23)29-13-15-30(16-14-29)35(32,33)25-21(18-28(3)27-25)24(31)26-17-20-10-6-5-9-19(20)2/h5-12,18H,4,13-17H2,1-3H3,(H,26,31)
InChIKeyIKZHECUPIVNUPU-UHFFFAOYSA-N
XLogP2.57
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-propylpyrazole-4-carboxamide
CID 53142746
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142754
3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 53142922
N-[(2-methoxyphenyl)methyl]-1-methyl-3-thiomorpholin-4-ylsulfonylpyrazole-4-carboxamide
CID 53142623
[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-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
ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53336816
N-(3,5-dimethoxyphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 53336802
N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
CID 53336962

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide (CID 53142735) is 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide is CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2ccccc2C)CC1.
What is the InChIKey of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is IKZHECUPIVNUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-4-34-23-12-8-7-11-22(23)29-13-15-30(16-14-29)35(32,33)25-21(18-28(3)27-25)24(31)26-17-20-10-6-5-9-19(20)2/h5-12,18H,4,13-17H2,1-3H3,(H,26,31).
What are the key properties of 3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide?
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 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-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 53142735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).