methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate

C11H19N3O2 — CID 43689101

IUPACmethyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccn[nH]1
InChIInChI=1S/C11H19N3O2/c1-8(2)6-10(11(15)16-3)12-7-9-4-5-13-14-9/h4-5,8,10,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyWKVFUCJUHIJJNT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.09
Rot. Bonds6

About methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate

methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate (PubChem CID 43689101) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate
PubChem CID43689101
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccn[nH]1
InChIInChI=1S/C11H19N3O2/c1-8(2)6-10(11(15)16-3)12-7-9-4-5-13-14-9/h4-5,8,10,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyWKVFUCJUHIJJNT-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate (CID 43689101) is methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate is COC(=O)C(CC(C)C)NCc1ccn[nH]1.
What is the InChIKey of methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate?
The InChIKey is WKVFUCJUHIJJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(2)6-10(11(15)16-3)12-7-9-4-5-13-14-9/h4-5,8,10,12H,6-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate?
methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate has a molecular weight of 225.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(1H-pyrazol-5-ylmethylamino)pentanoate is sourced from PubChem (CID 43689101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).