2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide

C14H19BrClN5O — CID 19551425

IUPAC2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCn1cc(Cl)c(C)n1)n1cc(Br)cn1
InChIInChI=1S/C14H19BrClN5O/c1-3-13(21-8-11(15)7-18-21)14(22)17-5-4-6-20-9-12(16)10(2)19-20/h7-9,13H,3-6H2,1-2H3,(H,17,22)
InChIKeyXTOPNLBTBZFYFA-UHFFFAOYSA-N
MW388.70 g/mol
LogP2.96
Rot. Bonds7

About 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide

2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide (PubChem CID 19551425) has the molecular formula C14H19BrClN5O and a molecular weight of 388.70 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide
PubChem CID19551425
Molecular FormulaC14H19BrClN5O
Molecular Weight388.70 g/mol
Exact Mass387.05
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCn1cc(Cl)c(C)n1)n1cc(Br)cn1
InChIInChI=1S/C14H19BrClN5O/c1-3-13(21-8-11(15)7-18-21)14(22)17-5-4-6-20-9-12(16)10(2)19-20/h7-9,13H,3-6H2,1-2H3,(H,17,22)
InChIKeyXTOPNLBTBZFYFA-UHFFFAOYSA-N
XLogP2.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 52.96
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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)butanamide
CID 19551441
2-(4-bromopyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 19549775
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
2-(4-bromopyrazol-1-yl)-N-cyclopropylbutanamide
CID 19549741
2-(4-bromopyrazol-1-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 19551491
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624364
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675
2-(4-bromopyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19537660
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide (CID 19551425) is 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide is CCC(C(=O)NCCCn1cc(Cl)c(C)n1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide?
The InChIKey is XTOPNLBTBZFYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN5O/c1-3-13(21-8-11(15)7-18-21)14(22)17-5-4-6-20-9-12(16)10(2)19-20/h7-9,13H,3-6H2,1-2H3,(H,17,22).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide?
2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide has a molecular weight of 388.70 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide is sourced from PubChem (CID 19551425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).