N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C12H14F2N4O2 — CID 104857110

IUPACN-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)(F)CO)c1-n1cccc1
InChIInChI=1S/C12H14F2N4O2/c1-17-11(18-4-2-3-5-18)9(6-16-17)10(20)15-7-12(13,14)8-19/h2-6,19H,7-8H2,1H3,(H,15,20)
InChIKeyAGDJZXBVXWYWHX-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.57
Rot. Bonds5

About N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 104857110) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID104857110
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)(F)CO)c1-n1cccc1
InChIInChI=1S/C12H14F2N4O2/c1-17-11(18-4-2-3-5-18)9(6-16-17)10(20)15-7-12(13,14)8-19/h2-6,19H,7-8H2,1H3,(H,15,20)
InChIKeyAGDJZXBVXWYWHX-UHFFFAOYSA-N
XLogP0.57
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 104857110) is N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cn1ncc(C(=O)NCC(F)(F)CO)c1-n1cccc1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is AGDJZXBVXWYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-17-11(18-4-2-3-5-18)9(6-16-17)10(20)15-7-12(13,14)8-19/h2-6,19H,7-8H2,1H3,(H,15,20).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 284.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 104857110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).