5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C17H20ClN3O2 — CID 47011348

IUPAC5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C17H20ClN3O2/c1-11-8-12(2)21(20-11)7-3-6-19-17(22)16-10-13-9-14(18)4-5-15(13)23-16/h4-5,8-9,16H,3,6-7,10H2,1-2H3,(H,19,22)
InChIKeyILOYDPQMBCJFCD-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.66
Rot. Bonds5

About 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 47011348) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID47011348
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C17H20ClN3O2/c1-11-8-12(2)21(20-11)7-3-6-19-17(22)16-10-13-9-14(18)4-5-15(13)23-16/h4-5,8-9,16H,3,6-7,10H2,1-2H3,(H,19,22)
InChIKeyILOYDPQMBCJFCD-UHFFFAOYSA-N
XLogP2.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32606463
5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 102556529
(2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 99804882

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 47011348) is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc(C)n(CCCNC(=O)C2Cc3cc(Cl)ccc3O2)n1.
What is the InChIKey of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ILOYDPQMBCJFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-11-8-12(2)21(20-11)7-3-6-19-17(22)16-10-13-9-14(18)4-5-15(13)23-16/h4-5,8-9,16H,3,6-7,10H2,1-2H3,(H,19,22).
What are the key properties of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47011348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).