methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate

C12H20ClN3O2 — CID 64705428

IUPACmethyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)n1cc(Cl)cn1)C(=O)OC
InChIInChI=1S/C12H20ClN3O2/c1-5-14-12(3,11(17)18-4)6-9(2)16-8-10(13)7-15-16/h7-9,14H,5-6H2,1-4H3
InChIKeyNUABQRSNRHJVCZ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.03
Rot. Bonds6

About methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate

methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate (PubChem CID 64705428) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
PubChem CID64705428
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Namemethyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)n1cc(Cl)cn1)C(=O)OC
InChIInChI=1S/C12H20ClN3O2/c1-5-14-12(3,11(17)18-4)6-9(2)16-8-10(13)7-15-16/h7-9,14H,5-6H2,1-4H3
InChIKeyNUABQRSNRHJVCZ-UHFFFAOYSA-N
XLogP2.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate (CID 64705428) is methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CC(C)n1cc(Cl)cn1)C(=O)OC.
What is the InChIKey of methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The InChIKey is NUABQRSNRHJVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-5-14-12(3,11(17)18-4)6-9(2)16-8-10(13)7-15-16/h7-9,14H,5-6H2,1-4H3.
What are the key properties of methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate has a molecular weight of 273.76 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 64705428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).