benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate

C14H16BrN3O2 — CID 130570425

IUPACbenzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1cc(Br)cn1)OCc1ccccc1
InChIInChI=1S/C14H16BrN3O2/c15-13-9-17-18(10-13)8-4-7-16-14(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,16,19)
InChIKeyLNCRCCOGPGLMPN-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.96
Rot. Bonds6

About benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate

benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate (PubChem CID 130570425) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
PubChem CID130570425
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Namebenzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1cc(Br)cn1)OCc1ccccc1
InChIInChI=1S/C14H16BrN3O2/c15-13-9-17-18(10-13)8-4-7-16-14(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,16,19)
InChIKeyLNCRCCOGPGLMPN-UHFFFAOYSA-N
XLogP2.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
benzyl N-(8-bromooctyl)carbamate
CID 86200547
(Z)-N-[3-(4-bromopyrazol-1-yl)propyl]-2,3-diphenylprop-2-enamide
CID 19295838
benzyl N-[2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 166637786
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
CID 54910023
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
CID 19297512

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate (CID 130570425) is benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate is O=C(NCCCn1cc(Br)cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The InChIKey is LNCRCCOGPGLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-13-9-17-18(10-13)8-4-7-16-14(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,16,19).
What are the key properties of benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate has a molecular weight of 338.20 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate is sourced from PubChem (CID 130570425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).