(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate

C22H31N5O3 — CID 146448868

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-5-17-14-25(21(28)20(23)15(2)3)11-12-26(17)22(29)30-19-13-16(4)24-27(19)18-9-7-6-8-10-18/h6-10,13,15,17,20H,5,11-12,14,23H2,1-4H3/t17?,20-/m0/s1
InChIKeyJEBNDFSXMMWIKD-OZBJMMHXSA-N
MW413.52 g/mol
LogP2.59
Rot. Bonds5

About (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate

(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 146448868) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
PubChem CID146448868
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-5-17-14-25(21(28)20(23)15(2)3)11-12-26(17)22(29)30-19-13-16(4)24-27(19)18-9-7-6-8-10-18/h6-10,13,15,17,20H,5,11-12,14,23H2,1-4H3/t17?,20-/m0/s1
InChIKeyJEBNDFSXMMWIKD-OZBJMMHXSA-N
XLogP2.59
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate (CID 146448868) is (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate is CCC1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)Oc1cc(C)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is JEBNDFSXMMWIKD-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-17-14-25(21(28)20(23)15(2)3)11-12-26(17)22(29)30-19-13-16(4)24-27(19)18-9-7-6-8-10-18/h6-10,13,15,17,20H,5,11-12,14,23H2,1-4H3/t17?,20-/m0/s1.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate?
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 146448868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).