N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C15H17N3O2S — CID 115991510

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C15H17N3O2S/c1-11-13(9-18(2)17-11)8-16-15(20)12-7-14(21-10-12)5-3-4-6-19/h7,9-10,19H,4,6,8H2,1-2H3,(H,16,20)
InChIKeyPVJLVEGKJGDHOS-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.45
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 115991510) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID115991510
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C15H17N3O2S/c1-11-13(9-18(2)17-11)8-16-15(20)12-7-14(21-10-12)5-3-4-6-19/h7,9-10,19H,4,6,8H2,1-2H3,(H,16,20)
InChIKeyPVJLVEGKJGDHOS-UHFFFAOYSA-N
XLogP1.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692432
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 115991509
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 79690421
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106376136
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 115991498
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 115991510) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is Cc1nn(C)cc1CNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is PVJLVEGKJGDHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-13(9-18(2)17-11)8-16-15(20)12-7-14(21-10-12)5-3-4-6-19/h7,9-10,19H,4,6,8H2,1-2H3,(H,16,20).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 115991510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).