N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

C18H18ClN3O4 — CID 171914487

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NCCn3cc(Cl)cn3)c(=O)oc2c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)25-14-4-3-12-7-15(18(24)26-16(12)8-14)17(23)20-5-6-22-10-13(19)9-21-22/h3-4,7-11H,5-6H2,1-2H3,(H,20,23)
InChIKeyVTCKOPGUKZWHSC-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (PubChem CID 171914487) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
PubChem CID171914487
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NCCn3cc(Cl)cn3)c(=O)oc2c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)25-14-4-3-12-7-15(18(24)26-16(12)8-14)17(23)20-5-6-22-10-13(19)9-21-22/h3-4,7-11H,5-6H2,1-2H3,(H,20,23)
InChIKeyVTCKOPGUKZWHSC-UHFFFAOYSA-N
XLogP2.86
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171387932
2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
CID 171915356
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171913252
2-oxo-7-propan-2-yloxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]chromene-3-carboxamide
CID 171911394
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
2-oxo-N-(2-pyrazol-1-ylethyl)chromene-3-carboxamide
CID 110742740
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (CID 171914487) is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is CC(C)Oc1ccc2cc(C(=O)NCCn3cc(Cl)cn3)c(=O)oc2c1.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The InChIKey is VTCKOPGUKZWHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(2)25-14-4-3-12-7-15(18(24)26-16(12)8-14)17(23)20-5-6-22-10-13(19)9-21-22/h3-4,7-11H,5-6H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide has a molecular weight of 375.81 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is sourced from PubChem (CID 171914487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).