4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide

C11H13BrClN5O — CID 4769940

IUPAC4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NCCCn2cc(Cl)cn2)n1
InChIInChI=1S/C11H13BrClN5O/c1-17-7-9(12)10(16-17)11(19)14-3-2-4-18-6-8(13)5-15-18/h5-7H,2-4H2,1H3,(H,14,19)
InChIKeyCRALGXCBNLFKHP-UHFFFAOYSA-N
MW346.62 g/mol
LogP1.85
Rot. Bonds5

About 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide (PubChem CID 4769940) has the molecular formula C11H13BrClN5O and a molecular weight of 346.62 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide
PubChem CID4769940
Molecular FormulaC11H13BrClN5O
Molecular Weight346.62 g/mol
Exact Mass345.00
IUPAC Name4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NCCCn2cc(Cl)cn2)n1
InChIInChI=1S/C11H13BrClN5O/c1-17-7-9(12)10(16-17)11(19)14-3-2-4-18-6-8(13)5-15-18/h5-7H,2-4H2,1H3,(H,14,19)
InChIKeyCRALGXCBNLFKHP-UHFFFAOYSA-N
XLogP1.85
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 51.85
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

4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
CID 891856
4-chloro-1-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 843848
4-bromo-N-cyclopentyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903308
(4-Bromo-2-methylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 1219595
N-[3-(4-bromo-1H-pyrazol-1-yl)propyl]-4-iodo-1-methyl-1H-pyrazole-3-carboxamide
CID 4768427
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
(4-bromo-1-methyl-1H-pyrazol-3-yl)(4-bromo-1H-pyrazol-1-yl)methanone
CID 699658
(4-Bromo-3,5-dimethylpyrazol-1-yl)-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 777550
4-bromo-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 4768660
4-bromo-N-[3-(4-bromo-1H-pyrazol-1-yl)propyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 17020567
4-chloro-1-ethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19263329
4-chloro-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19263348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide (CID 4769940) is 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NCCCn2cc(Cl)cn2)n1.
What is the InChIKey of 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is CRALGXCBNLFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN5O/c1-17-7-9(12)10(16-17)11(19)14-3-2-4-18-6-8(13)5-15-18/h5-7H,2-4H2,1H3,(H,14,19).
What are the key properties of 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 346.62 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4769940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).