1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H17ClF3IN4O2 — CID 162580908

IUPAC1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)c#cc1Cl
InChIInChI=1S/C18H17ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h9H,5-8,10H2,1-2H3
InChIKeyNXGRAFPGCDLPGO-UHFFFAOYSA-N
MW540.71 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 162580908) has the molecular formula C18H17ClF3IN4O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID162580908
Molecular FormulaC18H17ClF3IN4O2
Molecular Weight540.71 g/mol
Exact Mass540.00
IUPAC Name1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)c#cc1Cl
InChIInChI=1S/C18H17ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h9H,5-8,10H2,1-2H3
InChIKeyNXGRAFPGCDLPGO-UHFFFAOYSA-N
XLogP3.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 162580908) is 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)c#cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is NXGRAFPGCDLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 540.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 162580908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).