5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C18H21N5O2S2 — CID 26325196

IUPAC5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NCCCSC)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C18H21N5O2S2/c1-25-12-15-13(17(24)19-7-4-9-26-2)11-21-23(15)18-20-8-6-14(22-18)16-5-3-10-27-16/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,19,24)
InChIKeyPLRUAVQKLNDEBG-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.02
Rot. Bonds9

About 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 26325196) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID26325196
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NCCCSC)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C18H21N5O2S2/c1-25-12-15-13(17(24)19-7-4-9-26-2)11-21-23(15)18-20-8-6-14(22-18)16-5-3-10-27-16/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,19,24)
InChIKeyPLRUAVQKLNDEBG-UHFFFAOYSA-N
XLogP3.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42189410
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 125169936
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179
5-(methoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42472788
5-cyclopropyl-N-(3-pyridin-4-ylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 25295869
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 118756483
1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42433017
N-[(6-methyl-2-pyridinyl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42417526
ethyl 3-[[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl]amino]propanoate
CID 26337146
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
CID 26322489
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
CID 26351023
1-(5-ethyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[[5-(hydroxymethyl)-3-methylimidazol-4-yl]methyl]-5-(methoxymethyl)pyrazole-4-carboxamide
CID 67391314

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 26325196) is 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is COCc1c(C(=O)NCCCSC)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is PLRUAVQKLNDEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-25-12-15-13(17(24)19-7-4-9-26-2)11-21-23(15)18-20-8-6-14(22-18)16-5-3-10-27-16/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,19,24).
What are the key properties of 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-(3-methylsulfanylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 26325196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).