ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate

C15H26ClN3O2 — CID 62129212

IUPACethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCn1nc(C)c(Cl)c1C)NC(C)C
InChIInChI=1S/C15H26ClN3O2/c1-7-21-14(20)15(6,17-10(2)3)8-9-19-12(5)13(16)11(4)18-19/h10,17H,7-9H2,1-6H3
InChIKeyIVSKHGQXDRSHNE-UHFFFAOYSA-N
MW315.85 g/mol
LogP2.86
Rot. Bonds7

About ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate

ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 62129212) has the molecular formula C15H26ClN3O2 and a molecular weight of 315.85 g/mol. Its IUPAC name is ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID62129212
Molecular FormulaC15H26ClN3O2
Molecular Weight315.85 g/mol
Exact Mass315.17
IUPAC Nameethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCn1nc(C)c(Cl)c1C)NC(C)C
InChIInChI=1S/C15H26ClN3O2/c1-7-21-14(20)15(6,17-10(2)3)8-9-19-12(5)13(16)11(4)18-19/h10,17H,7-9H2,1-6H3
InChIKeyIVSKHGQXDRSHNE-UHFFFAOYSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
CID 62129434
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 62130560
ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 115383500
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanamide
CID 62128361
ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 64707722
ethyl 4-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanoate
CID 104565270
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylhexanamide
CID 62130053
ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 114272499
ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate (CID 62129212) is ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate is CCOC(=O)C(C)(CCn1nc(C)c(Cl)c1C)NC(C)C.
What is the InChIKey of ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is IVSKHGQXDRSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3O2/c1-7-21-14(20)15(6,17-10(2)3)8-9-19-12(5)13(16)11(4)18-19/h10,17H,7-9H2,1-6H3.
What are the key properties of ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate has a molecular weight of 315.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 62129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).