[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C16H20ClF3N6O3S — CID 19279512

IUPAC[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1
InChIInChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)23(3)22-13/h9H,4-8H2,1-3H3
InChIKeyGUQXFTAODHGKOO-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.76
Rot. Bonds4

About [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19279512) has the molecular formula C16H20ClF3N6O3S and a molecular weight of 468.89 g/mol. Its IUPAC name is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19279512
Molecular FormulaC16H20ClF3N6O3S
Molecular Weight468.89 g/mol
Exact Mass468.10
IUPAC Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1
InChIInChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)23(3)22-13/h9H,4-8H2,1-3H3
InChIKeyGUQXFTAODHGKOO-UHFFFAOYSA-N
XLogP1.76
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19279512) is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1.
What is the InChIKey of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GUQXFTAODHGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)23(3)22-13/h9H,4-8H2,1-3H3.
What are the key properties of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 468.89 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19279512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).