ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate

C21H24N4O3 — CID 42193857

IUPACethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C
InChIInChI=1S/C21H24N4O3/c1-4-28-20(26)13-22-21(27)24-14(2)18-12-23-25(15(18)3)19-11-7-9-16-8-5-6-10-17(16)19/h5-12,14H,4,13H2,1-3H3,(H2,22,24,27)/t14-/m1/s1
InChIKeyXTVQJEWSZZBCIL-CQSZACIVSA-N
MW380.45 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate

ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate (PubChem CID 42193857) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate
PubChem CID42193857
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C
InChIInChI=1S/C21H24N4O3/c1-4-28-20(26)13-22-21(27)24-14(2)18-12-23-25(15(18)3)19-11-7-9-16-8-5-6-10-17(16)19/h5-12,14H,4,13H2,1-3H3,(H2,22,24,27)/t14-/m1/s1
InChIKeyXTVQJEWSZZBCIL-CQSZACIVSA-N
XLogP3.26
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoylamino]acetate
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ethyl 2-[1-(2-fluorophenyl)ethylcarbamoylamino]acetate
CID 60638891
2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate (CID 42193857) is ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C.
What is the InChIKey of ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate?
The InChIKey is XTVQJEWSZZBCIL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-28-20(26)13-22-21(27)24-14(2)18-12-23-25(15(18)3)19-11-7-9-16-8-5-6-10-17(16)19/h5-12,14H,4,13H2,1-3H3,(H2,22,24,27)/t14-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate?
ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate has a molecular weight of 380.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate is sourced from PubChem (CID 42193857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).