(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate

C21H29N5O3 — CID 166664825

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCN(C(=O)C(N)C(C)C)CC2C)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O3/c1-14(2)19(22)20(27)24-10-11-25(16(4)13-24)21(28)29-18-12-15(3)23-26(18)17-8-6-5-7-9-17/h5-9,12,14,16,19H,10-11,13,22H2,1-4H3
InChIKeyBCYDJTPBIPGSRN-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.20
Rot. Bonds4

About (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate

(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 166664825) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
PubChem CID166664825
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCN(C(=O)C(N)C(C)C)CC2C)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O3/c1-14(2)19(22)20(27)24-10-11-25(16(4)13-24)21(28)29-18-12-15(3)23-26(18)17-8-6-5-7-9-17/h5-9,12,14,16,19H,10-11,13,22H2,1-4H3
InChIKeyBCYDJTPBIPGSRN-UHFFFAOYSA-N
XLogP2.20
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
CID 146448868
(2S)-4-(2-aminopropanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701388
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
CID 146448775
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701386
(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
CID 156701381
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
CID 66568140
(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one
CID 96554988
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
ethyl 3-methyl-4-phenylpiperazine-1-carboxylate
CID 110658014

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate (CID 166664825) is (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate is Cc1cc(OC(=O)N2CCN(C(=O)C(N)C(C)C)CC2C)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is BCYDJTPBIPGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)19(22)20(27)24-10-11-25(16(4)13-24)21(28)29-18-12-15(3)23-26(18)17-8-6-5-7-9-17/h5-9,12,14,16,19H,10-11,13,22H2,1-4H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate?
(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.20, 4 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-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166664825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).