1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide

C20H23N5O3S — CID 45167116

IUPAC1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C)n2)c(C)s1
InChIInChI=1S/C20H23N5O3S/c1-12-8-16(14(3)29-12)18-4-5-21-20(24-18)25-13(2)17(10-23-25)19(26)22-9-15-11-27-6-7-28-15/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H,22,26)
InChIKeyLVOUWRHNTIVHDW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.46
Rot. Bonds5

About 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide

1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide (PubChem CID 45167116) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide
PubChem CID45167116
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C)n2)c(C)s1
InChIInChI=1S/C20H23N5O3S/c1-12-8-16(14(3)29-12)18-4-5-21-20(24-18)25-13(2)17(10-23-25)19(26)22-9-15-11-27-6-7-28-15/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H,22,26)
InChIKeyLVOUWRHNTIVHDW-UHFFFAOYSA-N
XLogP2.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

US10100058, Example 141
CID 134539903
US10100058, Example 225
CID 134540086
5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 60207837
5-butyl-N-[(2-methylpyrazol-3-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 72163264
5-ethyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163408
1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163409
1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-5-pentyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163554
5-(ethoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163556
1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-5-propyl-N-(2-pyridin-4-ylpropan-2-yl)pyrazole-4-carboxamide
CID 72165041
5-(methoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 42171034
US10100058, Example 254
CID 134539581
US10100058, Example 143
CID 134539867

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide (CID 45167116) is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide is Cc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C)n2)c(C)s1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is LVOUWRHNTIVHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-12-8-16(14(3)29-12)18-4-5-21-20(24-18)25-13(2)17(10-23-25)19(26)22-9-15-11-27-6-7-28-15/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H,22,26).
What are the key properties of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide?
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 45167116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).