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

C17H18ClN3O3 — CID 136533769

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)c1cn[nH]c1C1CCOC1
InChIInChI=1S/C17H18ClN3O3/c18-13-5-10-2-4-24-16(10)12(6-13)7-19-17(22)14-8-20-21-15(14)11-1-3-23-9-11/h5-6,8,11H,1-4,7,9H2,(H,19,22)(H,20,21)
InChIKeyZBCPTFANRHXNRS-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.43
Rot. Bonds4

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

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 136533769) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID136533769
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)c1cn[nH]c1C1CCOC1
InChIInChI=1S/C17H18ClN3O3/c18-13-5-10-2-4-24-16(10)12(6-13)7-19-17(22)14-8-20-21-15(14)11-1-3-23-9-11/h5-6,8,11H,1-4,7,9H2,(H,19,22)(H,20,21)
InChIKeyZBCPTFANRHXNRS-UHFFFAOYSA-N
XLogP2.43
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide (CID 136533769) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide is O=C(NCc1cc(Cl)cc2c1OCC2)c1cn[nH]c1C1CCOC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is ZBCPTFANRHXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-13-5-10-2-4-24-16(10)12(6-13)7-19-17(22)14-8-20-21-15(14)11-1-3-23-9-11/h5-6,8,11H,1-4,7,9H2,(H,19,22)(H,20,21).
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 136533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).