2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide

C20H18ClN3O3 — CID 131924324

IUPAC2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
SMILESCOc1cccc2c1OCC(NC(=O)c1cc(-n3cccn3)ccc1Cl)C2
InChIInChI=1S/C20H18ClN3O3/c1-26-18-5-2-4-13-10-14(12-27-19(13)18)23-20(25)16-11-15(6-7-17(16)21)24-9-3-8-22-24/h2-9,11,14H,10,12H2,1H3,(H,23,25)
InChIKeyNIPLATMRNLXKRX-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide

2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide (PubChem CID 131924324) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
PubChem CID131924324
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
SMILESCOc1cccc2c1OCC(NC(=O)c1cc(-n3cccn3)ccc1Cl)C2
InChIInChI=1S/C20H18ClN3O3/c1-26-18-5-2-4-13-10-14(12-27-19(13)18)23-20(25)16-11-15(6-7-17(16)21)24-9-3-8-22-24/h2-9,11,14H,10,12H2,1H3,(H,23,25)
InChIKeyNIPLATMRNLXKRX-UHFFFAOYSA-N
XLogP3.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide (CID 131924324) is 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide is COc1cccc2c1OCC(NC(=O)c1cc(-n3cccn3)ccc1Cl)C2.
What is the InChIKey of 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide?
The InChIKey is NIPLATMRNLXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-26-18-5-2-4-13-10-14(12-27-19(13)18)23-20(25)16-11-15(6-7-17(16)21)24-9-3-8-22-24/h2-9,11,14H,10,12H2,1H3,(H,23,25).
What are the key properties of 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide?
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide has a molecular weight of 383.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide is sourced from PubChem (CID 131924324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).