N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide

C13H13BrClN3O — CID 19287180

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C13H13BrClN3O/c1-2-12(19)16-13-10(14)8-18(17-13)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyMIOKHPUZIPHEIG-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.70
Rot. Bonds4

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 19287180) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID19287180
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C13H13BrClN3O/c1-2-12(19)16-13-10(14)8-18(17-13)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyMIOKHPUZIPHEIG-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517227
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
CID 19287145
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517814
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19344988
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565666

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide (CID 19287180) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide is CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is MIOKHPUZIPHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-2-12(19)16-13-10(14)8-18(17-13)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,17,19).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 342.62 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 19287180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).