N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

C14H18BrN5O — CID 167811170

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)CCn2cc(Br)cn2)N=N1
InChIInChI=1S/C14H18BrN5O/c1-3-4-6-14(17-18-14)7-5-13(21)19(2)8-9-20-11-12(15)10-16-20/h1,10-11H,4-9H2,2H3
InChIKeyDLUUEHMDQBGORT-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.46
Rot. Bonds8

About N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (PubChem CID 167811170) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
PubChem CID167811170
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)CCn2cc(Br)cn2)N=N1
InChIInChI=1S/C14H18BrN5O/c1-3-4-6-14(17-18-14)7-5-13(21)19(2)8-9-20-11-12(15)10-16-20/h1,10-11H,4-9H2,2H3
InChIKeyDLUUEHMDQBGORT-UHFFFAOYSA-N
XLogP2.46
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (CID 167811170) is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is C#CCCC1(CCC(=O)N(C)CCn2cc(Br)cn2)N=N1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The InChIKey is DLUUEHMDQBGORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-3-4-6-14(17-18-14)7-5-13(21)19(2)8-9-20-11-12(15)10-16-20/h1,10-11H,4-9H2,2H3.
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide has a molecular weight of 352.24 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is sourced from PubChem (CID 167811170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).