3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide

C16H18ClN3O4 — CID 101086894

IUPAC3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide
SMILESCC1OC(C)(CO)c2cccc(NC(=O)c3c(Cl)n[nH]c3CO)c21
InChIInChI=1S/C16H18ClN3O4/c1-8-12-9(16(2,7-22)24-8)4-3-5-10(12)18-15(23)13-11(6-21)19-20-14(13)17/h3-5,8,21-22H,6-7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyCBLXPUYXEXKZOO-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.11
Rot. Bonds4

About 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide

3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide (PubChem CID 101086894) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide
PubChem CID101086894
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide
SMILESCC1OC(C)(CO)c2cccc(NC(=O)c3c(Cl)n[nH]c3CO)c21
InChIInChI=1S/C16H18ClN3O4/c1-8-12-9(16(2,7-22)24-8)4-3-5-10(12)18-15(23)13-11(6-21)19-20-14(13)17/h3-5,8,21-22H,6-7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyCBLXPUYXEXKZOO-UHFFFAOYSA-N
XLogP2.11
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide (CID 101086894) is 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide is CC1OC(C)(CO)c2cccc(NC(=O)c3c(Cl)n[nH]c3CO)c21.
What is the InChIKey of 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is CBLXPUYXEXKZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-8-12-9(16(2,7-22)24-8)4-3-5-10(12)18-15(23)13-11(6-21)19-20-14(13)17/h3-5,8,21-22H,6-7H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide?
3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 351.79 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 101086894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).