1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide

C19H15BrClN3O3 — CID 163723525

IUPAC1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
SMILESCc1cc(C(=O)N=O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClN3O3/c1-12-8-17(19(25)23-26)22-24(12)10-14-9-15(20)6-7-18(14)27-11-13-4-2-3-5-16(13)21/h2-9H,10-11H2,1H3
InChIKeyKTQNXYQLNOMSFL-UHFFFAOYSA-N
MW448.70 g/mol
LogP5.14
Rot. Bonds6

About 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide

1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide (PubChem CID 163723525) has the molecular formula C19H15BrClN3O3 and a molecular weight of 448.70 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
PubChem CID163723525
Molecular FormulaC19H15BrClN3O3
Molecular Weight448.70 g/mol
Exact Mass447.00
IUPAC Name1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
SMILESCc1cc(C(=O)N=O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClN3O3/c1-12-8-17(19(25)23-26)22-24(12)10-14-9-15(20)6-7-18(14)27-11-13-4-2-3-5-16(13)21/h2-9H,10-11H2,1H3
InChIKeyKTQNXYQLNOMSFL-UHFFFAOYSA-N
XLogP5.14
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
5-bromo-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 882526
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502
[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69142055
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866319
(NZ)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 51491083
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide?
The IUPAC name of 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide (CID 163723525) is 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide.
What is the SMILES notation for 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide?
The canonical SMILES for 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide is Cc1cc(C(=O)N=O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide?
The InChIKey is KTQNXYQLNOMSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O3/c1-12-8-17(19(25)23-26)22-24(12)10-14-9-15(20)6-7-18(14)27-11-13-4-2-3-5-16(13)21/h2-9H,10-11H2,1H3.
What are the key properties of 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide?
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide has a molecular weight of 448.70 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide is sourced from PubChem (CID 163723525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).