[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone

C16H13ClN2O3 — CID 841187

IUPAC[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-11-9-12(3-5-14(11)17)21-10-13-4-6-15(22-13)16(20)19-8-2-7-18-19/h2-9H,10H2,1H3
InChIKeyAYKRBHXROXLXNS-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.71
Rot. Bonds4

About [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone

[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone (PubChem CID 841187) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone
PubChem CID841187
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-11-9-12(3-5-14(11)17)21-10-13-4-6-15(22-13)16(20)19-8-2-7-18-19/h2-9H,10H2,1H3
InChIKeyAYKRBHXROXLXNS-UHFFFAOYSA-N
XLogP3.71
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone (CID 841187) is [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone is Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl.
What is the InChIKey of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The InChIKey is AYKRBHXROXLXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-11-9-12(3-5-14(11)17)21-10-13-4-6-15(22-13)16(20)19-8-2-7-18-19/h2-9H,10H2,1H3.
What are the key properties of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone has a molecular weight of 316.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 841187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).