N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide

C20H24ClN3O3 — CID 119043811

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc(Cl)cc3c2OCC3)cnn1CC1CCOCC1
InChIInChI=1S/C20H24ClN3O3/c1-13-18(11-23-24(13)12-14-2-5-26-6-3-14)20(25)22-10-16-9-17(21)8-15-4-7-27-19(15)16/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,25)
InChIKeyNUAQJRUHXHUEBH-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.14
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide (PubChem CID 119043811) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide
PubChem CID119043811
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc(Cl)cc3c2OCC3)cnn1CC1CCOCC1
InChIInChI=1S/C20H24ClN3O3/c1-13-18(11-23-24(13)12-14-2-5-26-6-3-14)20(25)22-10-16-9-17(21)8-15-4-7-27-19(15)16/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,25)
InChIKeyNUAQJRUHXHUEBH-UHFFFAOYSA-N
XLogP3.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide (CID 119043811) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCc2cc(Cl)cc3c2OCC3)cnn1CC1CCOCC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is NUAQJRUHXHUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-13-18(11-23-24(13)12-14-2-5-26-6-3-14)20(25)22-10-16-9-17(21)8-15-4-7-27-19(15)16/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,25).
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 389.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).