N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C15H18N4OS — CID 102811106

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C15H18N4OS/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-7-6-11(21-12)5-4-8-16/h6-7,10H,3,8-9,16H2,1-2H3,(H,17,20)
InChIKeyPJDVOUREOYDVIK-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.28
Rot. Bonds4

About N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811106) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811106
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C15H18N4OS/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-7-6-11(21-12)5-4-8-16/h6-7,10H,3,8-9,16H2,1-2H3,(H,17,20)
InChIKeyPJDVOUREOYDVIK-UHFFFAOYSA-N
XLogP1.28
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811106) is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NCc1ccc(C#CCN)s1.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is PJDVOUREOYDVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-7-6-11(21-12)5-4-8-16/h6-7,10H,3,8-9,16H2,1-2H3,(H,17,20).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).