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

C22H25N5O3S — CID 45167434

IUPAC5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C22H25N5O3S/c1-13-9-17(14(2)31-13)19-5-6-23-22(26-19)27-20(15-3-4-15)18(11-25-27)21(28)24-10-16-12-29-7-8-30-16/h5-6,9,11,15-16H,3-4,7-8,10,12H2,1-2H3,(H,24,28)
InChIKeyGVZYIVKPHGYVLY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.03
Rot. Bonds6

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

5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 45167434) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID45167434
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C22H25N5O3S/c1-13-9-17(14(2)31-13)19-5-6-23-22(26-19)27-20(15-3-4-15)18(11-25-27)21(28)24-10-16-12-29-7-8-30-16/h5-6,9,11,15-16H,3-4,7-8,10,12H2,1-2H3,(H,24,28)
InChIKeyGVZYIVKPHGYVLY-UHFFFAOYSA-N
XLogP3.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
N-[3-[3-(5-methylthiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 44430778
US10100058, Example 254
CID 134539581
US10100058, Example 143
CID 134539867

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide (CID 45167434) is 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide is Cc1cc(-c2ccnc(-n3ncc(C(=O)NCC4COCCO4)c3C3CC3)n2)c(C)s1.
What is the InChIKey of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is GVZYIVKPHGYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-9-17(14(2)31-13)19-5-6-23-22(26-19)27-20(15-3-4-15)18(11-25-27)21(28)24-10-16-12-29-7-8-30-16/h5-6,9,11,15-16H,3-4,7-8,10,12H2,1-2H3,(H,24,28).
What are the key properties of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide?
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 45167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).