1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole

C11H14ClFN4 — CID 153409958

IUPAC1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole
SMILESCn1cc(-c2nn(C(C)(C)C)c(Cl)c2F)cn1
InChIInChI=1S/C11H14ClFN4/c1-11(2,3)17-10(12)8(13)9(15-17)7-5-14-16(4)6-7/h5-6H,1-4H3
InChIKeyMQIHEUPYWVSDRB-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.83
Rot. Bonds1

About 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole

1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole (PubChem CID 153409958) has the molecular formula C11H14ClFN4 and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole
PubChem CID153409958
Molecular FormulaC11H14ClFN4
Molecular Weight256.71 g/mol
Exact Mass256.09
IUPAC Name1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole
SMILESCn1cc(-c2nn(C(C)(C)C)c(Cl)c2F)cn1
InChIInChI=1S/C11H14ClFN4/c1-11(2,3)17-10(12)8(13)9(15-17)7-5-14-16(4)6-7/h5-6H,1-4H3
InChIKeyMQIHEUPYWVSDRB-UHFFFAOYSA-N
XLogP2.83
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole (CID 153409958) is 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole is Cn1cc(-c2nn(C(C)(C)C)c(Cl)c2F)cn1.
What is the InChIKey of 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole?
The InChIKey is MQIHEUPYWVSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4/c1-11(2,3)17-10(12)8(13)9(15-17)7-5-14-16(4)6-7/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole?
1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole has a molecular weight of 256.71 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)pyrazole is sourced from PubChem (CID 153409958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).