3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide

C26H33N5O3S — CID 95186237

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C26H33N5O3S/c1-5-30-18-23(25(32)27-21(4)22-11-7-6-8-12-22)26(28-30)35(33,34)31-16-14-29(15-17-31)24-13-9-10-19(2)20(24)3/h6-13,18,21H,5,14-17H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyXRFBCZWSDGCVJD-OAQYLSRUSA-N
MW495.65 g/mol
LogP3.52
Rot. Bonds7

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide (PubChem CID 95186237) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
PubChem CID95186237
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C26H33N5O3S/c1-5-30-18-23(25(32)27-21(4)22-11-7-6-8-12-22)26(28-30)35(33,34)31-16-14-29(15-17-31)24-13-9-10-19(2)20(24)3/h6-13,18,21H,5,14-17H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyXRFBCZWSDGCVJD-OAQYLSRUSA-N
XLogP3.52
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
CID 53336962
N-(3,5-dimethoxyphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 53336802
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 53142843
N-(3-chloro-4-methoxyphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 53336837
ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53336816
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506
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
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142754
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
[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
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide (CID 95186237) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide is CCn1cc(C(=O)N[C@H](C)c2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide?
The InChIKey is XRFBCZWSDGCVJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-5-30-18-23(25(32)27-21(4)22-11-7-6-8-12-22)26(28-30)35(33,34)31-16-14-29(15-17-31)24-13-9-10-19(2)20(24)3/h6-13,18,21H,5,14-17H2,1-4H3,(H,27,32)/t21-/m1/s1.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 95186237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).