N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C20H13BrCl2N4O2 — CID 19269826

IUPACN-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H13BrCl2N4O2/c21-13-6-7-16(18-12(13)3-2-9-24-18)25-20(28)17-8-10-27(26-17)11-29-19-14(22)4-1-5-15(19)23/h1-10H,11H2,(H,25,28)
InChIKeyBLAXZKAANFWBQF-UHFFFAOYSA-N
MW492.16 g/mol
LogP5.79
Rot. Bonds5

About N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269826) has the molecular formula C20H13BrCl2N4O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19269826
Molecular FormulaC20H13BrCl2N4O2
Molecular Weight492.16 g/mol
Exact Mass489.96
IUPAC NameN-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H13BrCl2N4O2/c21-13-6-7-16(18-12(13)3-2-9-24-18)25-20(28)17-8-10-27(26-17)11-29-19-14(22)4-1-5-15(19)23/h1-10H,11H2,(H,25,28)
InChIKeyBLAXZKAANFWBQF-UHFFFAOYSA-N
XLogP5.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenoxy)methyl]-N-(5-bromoquinolin-8-yl)pyrazole-3-carboxamide
CID 19272261
N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265389
1-[(2,6-dichlorophenoxy)methyl]-N-(2,6-dichlorophenyl)pyrazole-3-carboxamide
CID 19269839
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
1-[(2,6-dichlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 17021920
1-[(2,6-dichlorophenoxy)methyl]-N-(2,4-difluorophenyl)pyrazole-3-carboxamide
CID 35529448
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19269884
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19270109
1-[(2,6-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269950
1-[(2,6-dichlorophenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19269906
1-[(2,6-dichlorophenoxy)methyl]-N-(4-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 19581774
4-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19270063

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269826) is N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is BLAXZKAANFWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N4O2/c21-13-6-7-16(18-12(13)3-2-9-24-18)25-20(28)17-8-10-27(26-17)11-29-19-14(22)4-1-5-15(19)23/h1-10H,11H2,(H,25,28).
What are the key properties of N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 492.16 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).