(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide

C18H23N3O2 — CID 126447627

IUPAC(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)c1ccc2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H23N3O2/c1-11-9-15-10-14(5-6-17(15)23-11)18(22)21(4)8-7-16-12(2)19-20-13(16)3/h5-6,10-11H,7-9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyARFLXTABANXASF-NSHDSACASA-N
MW313.40 g/mol
LogP2.66
Rot. Bonds4

About (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide

(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 126447627) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID126447627
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)c1ccc2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H23N3O2/c1-11-9-15-10-14(5-6-17(15)23-11)18(22)21(4)8-7-16-12(2)19-20-13(16)3/h5-6,10-11H,7-9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyARFLXTABANXASF-NSHDSACASA-N
XLogP2.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 126447627) is (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide is Cc1n[nH]c(C)c1CCN(C)C(=O)c1ccc2c(c1)C[C@H](C)O2.
What is the InChIKey of (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is ARFLXTABANXASF-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-9-15-10-14(5-6-17(15)23-11)18(22)21(4)8-7-16-12(2)19-20-13(16)3/h5-6,10-11H,7-9H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 126447627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).