2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C20H16ClF3N4O3 — CID 68993150

IUPAC2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN4O.C2HF3O2/c1-12-18(24-11-14-4-3-7-21-10-14)13(2)23(22-12)16-6-5-15(9-20)17(19)8-16;3-2(4,5)1(6)7/h3-8,10H,11H2,1-2H3;(H,6,7)
InChIKeyREIJZSNCYKOWMP-UHFFFAOYSA-N
MW452.82 g/mol
LogP4.62
Rot. Bonds4

About 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68993150) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID68993150
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN4O.C2HF3O2/c1-12-18(24-11-14-4-3-7-21-10-14)13(2)23(22-12)16-6-5-15(9-20)17(19)8-16;3-2(4,5)1(6)7/h3-8,10H,11H2,1-2H3;(H,6,7)
InChIKeyREIJZSNCYKOWMP-UHFFFAOYSA-N
XLogP4.62
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 68993150) is 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is REIJZSNCYKOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O.C2HF3O2/c1-12-18(24-11-14-4-3-7-21-10-14)13(2)23(22-12)16-6-5-15(9-20)17(19)8-16;3-2(4,5)1(6)7/h3-8,10H,11H2,1-2H3;(H,6,7).
What are the key properties of 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 452.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68993150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).