tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate

C21H27ClN4O4 — CID 97348061

IUPACtert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate
SMILESCC(=O)NCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClN4O4/c1-14(20(29)30-21(3,4)5)25(12-10-23-15(2)27)19(28)18-9-11-26(24-18)17-8-6-7-16(22)13-17/h6-9,11,13-14H,10,12H2,1-5H3,(H,23,27)/t14-/m0/s1
InChIKeyKQWDFFDOAKYWFO-AWEZNQCLSA-N
MW434.92 g/mol
LogP2.83
Rot. Bonds7

About tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate

tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate (PubChem CID 97348061) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate
PubChem CID97348061
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate
SMILESCC(=O)NCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClN4O4/c1-14(20(29)30-21(3,4)5)25(12-10-23-15(2)27)19(28)18-9-11-26(24-18)17-8-6-7-16(22)13-17/h6-9,11,13-14H,10,12H2,1-5H3,(H,23,27)/t14-/m0/s1
InChIKeyKQWDFFDOAKYWFO-AWEZNQCLSA-N
XLogP2.83
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate (CID 97348061) is tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate is CC(=O)NCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate?
The InChIKey is KQWDFFDOAKYWFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-14(20(29)30-21(3,4)5)25(12-10-23-15(2)27)19(28)18-9-11-26(24-18)17-8-6-7-16(22)13-17/h6-9,11,13-14H,10,12H2,1-5H3,(H,23,27)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate has a molecular weight of 434.92 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 97348061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).