N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H18F3N3O4 — CID 57383620

IUPACN-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCNC(=O)c2cc(-c3ccccc3)n[nH]2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O2.C2HF3O2/c1-12-7-8-14(22-12)9-10-18-17(21)16-11-15(19-20-16)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20);(H,6,7)
InChIKeyAGSDGGWUZOEBPP-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.58
Rot. Bonds5

About N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 57383620) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID57383620
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC NameN-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCNC(=O)c2cc(-c3ccccc3)n[nH]2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O2.C2HF3O2/c1-12-7-8-14(22-12)9-10-18-17(21)16-11-15(19-20-16)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20);(H,6,7)
InChIKeyAGSDGGWUZOEBPP-UHFFFAOYSA-N
XLogP3.58
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 57383620) is N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CCNC(=O)c2cc(-c3ccccc3)n[nH]2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AGSDGGWUZOEBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C2HF3O2/c1-12-7-8-14(22-12)9-10-18-17(21)16-11-15(19-20-16)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20);(H,6,7).
What are the key properties of N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).