N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C21H25N5O3S — CID 45167442

IUPACN-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NC2CCOC(C)(C)C2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C21H25N5O3S/c1-21(2)11-14(7-9-29-21)24-19(27)15-12-23-26(17(15)13-28-3)20-22-8-6-16(25-20)18-5-4-10-30-18/h4-6,8,10,12,14H,7,9,11,13H2,1-3H3,(H,24,27)
InChIKeyTWNYHQPEXYVUBB-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.22
Rot. Bonds6

About N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 45167442) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID45167442
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NC2CCOC(C)(C)C2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C21H25N5O3S/c1-21(2)11-14(7-9-29-21)24-19(27)15-12-23-26(17(15)13-28-3)20-22-8-6-16(25-20)18-5-4-10-30-18/h4-6,8,10,12,14H,7,9,11,13H2,1-3H3,(H,24,27)
InChIKeyTWNYHQPEXYVUBB-UHFFFAOYSA-N
XLogP3.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 45167442) is N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is COCc1c(C(=O)NC2CCOC(C)(C)C2)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is TWNYHQPEXYVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-21(2)11-14(7-9-29-21)24-19(27)15-12-23-26(17(15)13-28-3)20-22-8-6-16(25-20)18-5-4-10-30-18/h4-6,8,10,12,14H,7,9,11,13H2,1-3H3,(H,24,27).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 45167442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).