1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide

C18H14BrCl2N3O2 — CID 19274648

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C18H14BrCl2N3O2/c1-11-13(20)3-2-4-15(11)22-18(25)16-7-8-24(23-16)10-26-17-6-5-12(19)9-14(17)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyDITAQORYORPCTJ-UHFFFAOYSA-N
MW455.14 g/mol
LogP5.55
Rot. Bonds5

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide (PubChem CID 19274648) has the molecular formula C18H14BrCl2N3O2 and a molecular weight of 455.14 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
PubChem CID19274648
Molecular FormulaC18H14BrCl2N3O2
Molecular Weight455.14 g/mol
Exact Mass452.96
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C18H14BrCl2N3O2/c1-11-13(20)3-2-4-15(11)22-18(25)16-7-8-24(23-16)10-26-17-6-5-12(19)9-14(17)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyDITAQORYORPCTJ-UHFFFAOYSA-N
XLogP5.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.14
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776810
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19275232
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19274651
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(2-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 17022012
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19274919
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide (CID 19274648) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is DITAQORYORPCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2/c1-11-13(20)3-2-4-15(11)22-18(25)16-7-8-24(23-16)10-26-17-6-5-12(19)9-14(17)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 455.14 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).