methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

C17H15ClF3N5O3 — CID 89081951

IUPACmethyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Cl)nc2N2NC(C(F)(F)F)C=C2C)cnc1OC
InChIInChI=1S/C17H15ClF3N5O3/c1-8-4-12(17(19,20)21)25-26(8)13-11(7-23-16(18)24-13)9-5-10(15(27)29-3)14(28-2)22-6-9/h4-7,12,25H,1-3H3
InChIKeyNWBIXPFFPVOFFZ-UHFFFAOYSA-N
MW429.79 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 89081951) has the molecular formula C17H15ClF3N5O3 and a molecular weight of 429.79 g/mol. Its IUPAC name is methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID89081951
Molecular FormulaC17H15ClF3N5O3
Molecular Weight429.79 g/mol
Exact Mass429.08
IUPAC Namemethyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Cl)nc2N2NC(C(F)(F)F)C=C2C)cnc1OC
InChIInChI=1S/C17H15ClF3N5O3/c1-8-4-12(17(19,20)21)25-26(8)13-11(7-23-16(18)24-13)9-5-10(15(27)29-3)14(28-2)22-6-9/h4-7,12,25H,1-3H3
InChIKeyNWBIXPFFPVOFFZ-UHFFFAOYSA-N
XLogP3.15
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 89081951) is methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Cl)nc2N2NC(C(F)(F)F)C=C2C)cnc1OC.
What is the InChIKey of methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is NWBIXPFFPVOFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O3/c1-8-4-12(17(19,20)21)25-26(8)13-11(7-23-16(18)24-13)9-5-10(15(27)29-3)14(28-2)22-6-9/h4-7,12,25H,1-3H3.
What are the key properties of methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 429.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-chloro-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 89081951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).