N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

C19H18N6O3S — CID 71793357

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C19H18N6O3S/c26-18(14-11-13(21-22-14)15-3-1-9-28-15)20-7-8-24-19(27)25(12-5-6-12)17(23-24)16-4-2-10-29-16/h1-4,9-12H,5-8H2,(H,20,26)(H,21,22)
InChIKeyXBTUUHOOKMMPQQ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.52
Rot. Bonds7

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 71793357) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID71793357
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C19H18N6O3S/c26-18(14-11-13(21-22-14)15-3-1-9-28-15)20-7-8-24-19(27)25(12-5-6-12)17(23-24)16-4-2-10-29-16/h1-4,9-12H,5-8H2,(H,20,26)(H,21,22)
InChIKeyXBTUUHOOKMMPQQ-UHFFFAOYSA-N
XLogP2.52
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (CID 71793357) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is XBTUUHOOKMMPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c26-18(14-11-13(21-22-14)15-3-1-9-28-15)20-7-8-24-19(27)25(12-5-6-12)17(23-24)16-4-2-10-29-16/h1-4,9-12H,5-8H2,(H,20,26)(H,21,22).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71793357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).