[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate

C23H20ClN3O5 — CID 174667970

IUPAC[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3ccc4c(c3)C=C(OC(C)=O)CO4)n2)ccc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-14(28)32-19-11-16-10-18(4-6-22(16)31-13-19)27-8-7-21(26-27)15-3-5-20(24)17(9-15)12-25-23(29)30-2/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyIACNSWCREIAXMG-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.35
Rot. Bonds5

About [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate

[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate (PubChem CID 174667970) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate
PubChem CID174667970
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3ccc4c(c3)C=C(OC(C)=O)CO4)n2)ccc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-14(28)32-19-11-16-10-18(4-6-22(16)31-13-19)27-8-7-21(26-27)15-3-5-20(24)17(9-15)12-25-23(29)30-2/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyIACNSWCREIAXMG-UHFFFAOYSA-N
XLogP4.35
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate?
The IUPAC name of [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate (CID 174667970) is [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate.
What is the SMILES notation for [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate?
The canonical SMILES for [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate is COC(=O)NCc1cc(-c2ccn(-c3ccc4c(c3)C=C(OC(C)=O)CO4)n2)ccc1Cl.
What is the InChIKey of [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate?
The InChIKey is IACNSWCREIAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-14(28)32-19-11-16-10-18(4-6-22(16)31-13-19)27-8-7-21(26-27)15-3-5-20(24)17(9-15)12-25-23(29)30-2/h3-11H,12-13H2,1-2H3,(H,25,29).
What are the key properties of [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate?
[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate has a molecular weight of 453.88 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate is sourced from PubChem (CID 174667970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).