2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

C18H23ClF4N6O3S — CID 19536719

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3nc(C(F)F)c(Cl)c3C(F)F)CC2)c(C)n1
InChIInChI=1S/C18H23ClF4N6O3S/c1-4-27-9-12(10(2)24-27)33(31,32)28-7-5-26(6-8-28)18(30)11(3)29-15(17(22)23)13(19)14(25-29)16(20)21/h9,11,16-17H,4-8H2,1-3H3
InChIKeyCYYGPECLHPEOEJ-UHFFFAOYSA-N
MW514.93 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 19536719) has the molecular formula C18H23ClF4N6O3S and a molecular weight of 514.93 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID19536719
Molecular FormulaC18H23ClF4N6O3S
Molecular Weight514.93 g/mol
Exact Mass514.12
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3nc(C(F)F)c(Cl)c3C(F)F)CC2)c(C)n1
InChIInChI=1S/C18H23ClF4N6O3S/c1-4-27-9-12(10(2)24-27)33(31,32)28-7-5-26(6-8-28)18(30)11(3)29-15(17(22)23)13(19)14(25-29)16(20)21/h9,11,16-17H,4-8H2,1-3H3
InChIKeyCYYGPECLHPEOEJ-UHFFFAOYSA-N
XLogP3.03
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536170
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536122
(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022436
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19528068
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19515133
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260
(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514872
2-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 17024192

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 19536719) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3nc(C(F)F)c(Cl)c3C(F)F)CC2)c(C)n1.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is CYYGPECLHPEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF4N6O3S/c1-4-27-9-12(10(2)24-27)33(31,32)28-7-5-26(6-8-28)18(30)11(3)29-15(17(22)23)13(19)14(25-29)16(20)21/h9,11,16-17H,4-8H2,1-3H3.
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 514.93 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).