ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate

C14H23N3O3 — CID 124872087

IUPACethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C[C@H](C)N(C)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H23N3O3/c1-7-20-12(18)8-9(2)16(5)14(19)13-10(3)15-17(6)11(13)4/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyBJFTVOUBPULQOH-VIFPVBQESA-N
MW281.36 g/mol
LogP1.45
Rot. Bonds5

About ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate

ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate (PubChem CID 124872087) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate
PubChem CID124872087
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C[C@H](C)N(C)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H23N3O3/c1-7-20-12(18)8-9(2)16(5)14(19)13-10(3)15-17(6)11(13)4/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyBJFTVOUBPULQOH-VIFPVBQESA-N
XLogP1.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 55003284
N-(4-aminobutan-2-yl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 63225554
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 76928402
N-[4-(furan-2-yl)butan-2-yl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477976
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
CID 105091756
N,1,3,5-tetramethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19477956
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
ethyl 3-(dimethylamino)-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 83093864
N-(2-chloro-3-methoxypropyl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 63398323
3-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 54926881
N-(5-aminopentyl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 107206591

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate?
The IUPAC name of ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate (CID 124872087) is ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate?
The canonical SMILES for ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate is CCOC(=O)C[C@H](C)N(C)C(=O)c1c(C)nn(C)c1C.
What is the InChIKey of ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate?
The InChIKey is BJFTVOUBPULQOH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N3O3/c1-7-20-12(18)8-9(2)16(5)14(19)13-10(3)15-17(6)11(13)4/h9H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate?
ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate has a molecular weight of 281.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 124872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).