4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide

C12H19ClN2O4 — CID 107845959

IUPAC4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Cl)cc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H19ClN2O4/c1-8(2)15-4-9(13)3-10(15)11(19)14-12(5-16,6-17)7-18/h3-4,8,16-18H,5-7H2,1-2H3,(H,14,19)
InChIKeyQPERJXROFXUIAT-UHFFFAOYSA-N
MW290.75 g/mol
LogP0.17
Rot. Bonds6

About 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide

4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107845959) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107845959
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Cl)cc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H19ClN2O4/c1-8(2)15-4-9(13)3-10(15)11(19)14-12(5-16,6-17)7-18/h3-4,8,16-18H,5-7H2,1-2H3,(H,14,19)
InChIKeyQPERJXROFXUIAT-UHFFFAOYSA-N
XLogP0.17
TPSA94.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide (CID 107845959) is 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Cl)cc1C(=O)NC(CO)(CO)CO.
What is the InChIKey of 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is QPERJXROFXUIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4/c1-8(2)15-4-9(13)3-10(15)11(19)14-12(5-16,6-17)7-18/h3-4,8,16-18H,5-7H2,1-2H3,(H,14,19).
What are the key properties of 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide?
4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 290.75 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107845959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).