methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate

C13H20BrN3O2 — CID 79651817

IUPACmethyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H20BrN3O2/c1-3-6-15-13(12(18)19-2)5-4-11(7-13)17-9-10(14)8-16-17/h8-9,11,15H,3-7H2,1-2H3
InChIKeyXCJFIJOAXWIQGS-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate

methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate (PubChem CID 79651817) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate
PubChem CID79651817
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Namemethyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H20BrN3O2/c1-3-6-15-13(12(18)19-2)5-4-11(7-13)17-9-10(14)8-16-17/h8-9,11,15H,3-7H2,1-2H3
InChIKeyXCJFIJOAXWIQGS-UHFFFAOYSA-N
XLogP2.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639796
3-(4-bromopyrazol-1-yl)-1-(cyclopropylamino)cyclopentane-1-carboxamide
CID 79651042
[3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclohexyl]methanol
CID 79641286
methyl 1-(ethylamino)-3-(1,2,4-triazol-1-yl)cyclopentane-1-carboxylate
CID 79651322
ethyl 1-(methylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylate
CID 79646418
methyl 1-amino-3-(4-methylpyrazol-1-yl)cyclopentane-1-carboxylate
CID 79651037
ethyl 1-(propylamino)-3-pyrazol-1-ylcyclohexane-1-carboxylate
CID 79641998
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649106
methyl 1-amino-3-(4-ethoxypyrazol-1-yl)cyclopentane-1-carboxylate
CID 114274338
4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole
CID 155895053
methyl 4-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796895

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate (CID 79651817) is methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate is CCCNC1(C(=O)OC)CCC(n2cc(Br)cn2)C1.
What is the InChIKey of methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate?
The InChIKey is XCJFIJOAXWIQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-3-6-15-13(12(18)19-2)5-4-11(7-13)17-9-10(14)8-16-17/h8-9,11,15H,3-7H2,1-2H3.
What are the key properties of methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate?
methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromopyrazol-1-yl)-1-(propylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79651817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).