3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide

C14H18BrCl2N5O — CID 19541656

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
SMILESCc1nn(CCCNC(=O)CCn2ncc(Br)c2C)c(Cl)c1Cl
InChIInChI=1S/C14H18BrCl2N5O/c1-9-13(16)14(17)22(20-9)6-3-5-18-12(23)4-7-21-10(2)11(15)8-19-21/h8H,3-7H2,1-2H3,(H,18,23)
InChIKeyHYEPUGNXMXFCSJ-UHFFFAOYSA-N
MW423.14 g/mol
LogP3.36
Rot. Bonds7

About 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide

3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide (PubChem CID 19541656) has the molecular formula C14H18BrCl2N5O and a molecular weight of 423.14 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
PubChem CID19541656
Molecular FormulaC14H18BrCl2N5O
Molecular Weight423.14 g/mol
Exact Mass421.01
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
SMILESCc1nn(CCCNC(=O)CCn2ncc(Br)c2C)c(Cl)c1Cl
InChIInChI=1S/C14H18BrCl2N5O/c1-9-13(16)14(17)22(20-9)6-3-5-18-12(23)4-7-21-10(2)11(15)8-19-21/h8H,3-7H2,1-2H3,(H,18,23)
InChIKeyHYEPUGNXMXFCSJ-UHFFFAOYSA-N
XLogP3.36
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.14
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-methylpyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283451
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
2-(4-chloropyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19525075
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19517837
4-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552342
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19543724
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516128
1-butyl-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]urea
CID 19334062
3-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19554002
N-(4-acetamidophenyl)-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570101

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide (CID 19541656) is 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide is Cc1nn(CCCNC(=O)CCn2ncc(Br)c2C)c(Cl)c1Cl.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide?
The InChIKey is HYEPUGNXMXFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2N5O/c1-9-13(16)14(17)22(20-9)6-3-5-18-12(23)4-7-21-10(2)11(15)8-19-21/h8H,3-7H2,1-2H3,(H,18,23).
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide?
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide has a molecular weight of 423.14 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide is sourced from PubChem (CID 19541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).