2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide

C21H22N4O2 — CID 45165534

IUPAC2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCC1Cc2cccc(-c3cccnc3)c2O1
InChIInChI=1S/C21H22N4O2/c1-3-25-19(10-14(2)24-25)21(26)23-13-17-11-15-6-4-8-18(20(15)27-17)16-7-5-9-22-12-16/h4-10,12,17H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyDWFTYDAFJCJVNX-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.01
Rot. Bonds5

About 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide

2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide (PubChem CID 45165534) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
PubChem CID45165534
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCC1Cc2cccc(-c3cccnc3)c2O1
InChIInChI=1S/C21H22N4O2/c1-3-25-19(10-14(2)24-25)21(26)23-13-17-11-15-6-4-8-18(20(15)27-17)16-7-5-9-22-12-16/h4-10,12,17H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyDWFTYDAFJCJVNX-UHFFFAOYSA-N
XLogP3.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide (CID 45165534) is 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NCC1Cc2cccc(-c3cccnc3)c2O1.
What is the InChIKey of 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is DWFTYDAFJCJVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-25-19(10-14(2)24-25)21(26)23-13-17-11-15-6-4-8-18(20(15)27-17)16-7-5-9-22-12-16/h4-10,12,17H,3,11,13H2,1-2H3,(H,23,26).
What are the key properties of 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide?
2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 45165534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).