N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C29H25ClN4O5 — CID 11962891

IUPACN-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C29H25ClN4O5/c1-17-27(29(36)34(33(17)2)18-8-6-5-7-9-18)28(35)32-22-11-10-19(14-21(22)30)39-24-12-13-31-23-16-26(38-4)25(37-3)15-20(23)24/h5-16H,1-4H3,(H,32,35)
InChIKeyUMWXVGCBUMYAFH-UHFFFAOYSA-N
MW545.00 g/mol
LogP5.75
Rot. Bonds7

About N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 11962891) has the molecular formula C29H25ClN4O5 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID11962891
Molecular FormulaC29H25ClN4O5
Molecular Weight545.00 g/mol
Exact Mass544.15
IUPAC NameN-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C29H25ClN4O5/c1-17-27(29(36)34(33(17)2)18-8-6-5-7-9-18)28(35)32-22-11-10-19(14-21(22)30)39-24-12-13-31-23-16-26(38-4)25(37-3)15-20(23)24/h5-16H,1-4H3,(H,32,35)
InChIKeyUMWXVGCBUMYAFH-UHFFFAOYSA-N
XLogP5.75
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 11962891) is N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC.
What is the InChIKey of N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is UMWXVGCBUMYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O5/c1-17-27(29(36)34(33(17)2)18-8-6-5-7-9-18)28(35)32-22-11-10-19(14-21(22)30)39-24-12-13-31-23-16-26(38-4)25(37-3)15-20(23)24/h5-16H,1-4H3,(H,32,35).
What are the key properties of N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).