1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide

C12H13F3N4O2 — CID 103730669

IUPAC1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(O)C(F)(F)F)c1-n1cccc1
InChIInChI=1S/C12H13F3N4O2/c1-18-11(19-4-2-3-5-19)8(6-17-18)10(21)16-7-9(20)12(13,14)15/h2-6,9,20H,7H2,1H3,(H,16,21)
InChIKeyLGNLEIGUSZGVMX-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.86
Rot. Bonds4

About 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide

1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide (PubChem CID 103730669) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
PubChem CID103730669
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(O)C(F)(F)F)c1-n1cccc1
InChIInChI=1S/C12H13F3N4O2/c1-18-11(19-4-2-3-5-19)8(6-17-18)10(21)16-7-9(20)12(13,14)15/h2-6,9,20H,7H2,1H3,(H,16,21)
InChIKeyLGNLEIGUSZGVMX-UHFFFAOYSA-N
XLogP0.86
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide (CID 103730669) is 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide is Cn1ncc(C(=O)NCC(O)C(F)(F)F)c1-n1cccc1.
What is the InChIKey of 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide?
The InChIKey is LGNLEIGUSZGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-18-11(19-4-2-3-5-19)8(6-17-18)10(21)16-7-9(20)12(13,14)15/h2-6,9,20H,7H2,1H3,(H,16,21).
What are the key properties of 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide?
1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pyrrol-1-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 103730669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).