3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide

C15H17N3O2S — CID 63796633

IUPAC3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)c1sccc1C#CCO
InChIInChI=1S/C15H17N3O2S/c1-11-13(10-17-18-11)4-2-7-16-15(20)14-12(5-3-8-19)6-9-21-14/h6,9-10,19H,2,4,7-8H2,1H3,(H,16,20)(H,17,18)
InChIKeyBJJCMHZSIIYILH-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.49
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide (PubChem CID 63796633) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
PubChem CID63796633
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)c1sccc1C#CCO
InChIInChI=1S/C15H17N3O2S/c1-11-13(10-17-18-11)4-2-7-16-15(20)14-12(5-3-8-19)6-9-21-14/h6,9-10,19H,2,4,7-8H2,1H3,(H,16,20)(H,17,18)
InChIKeyBJJCMHZSIIYILH-UHFFFAOYSA-N
XLogP1.49
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide (CID 63796633) is 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide is Cc1[nH]ncc1CCCNC(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide?
The InChIKey is BJJCMHZSIIYILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-13(10-17-18-11)4-2-7-16-15(20)14-12(5-3-8-19)6-9-21-14/h6,9-10,19H,2,4,7-8H2,1H3,(H,16,20)(H,17,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 63796633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).