(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride

C19H25ClN6O4 — CID 156701381

IUPAC(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
SMILESCc1cc([C@@H]2CN(C(=O)C(N)CC(N)=O)CCN2C(=O)O)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H24N6O4.ClH/c1-12-9-15(25(22-12)13-5-3-2-4-6-13)16-11-23(7-8-24(16)19(28)29)18(27)14(20)10-17(21)26;/h2-6,9,14,16H,7-8,10-11,20H2,1H3,(H2,21,26)(H,28,29);1H/t14?,16-;/m0./s1
InChIKeyUFOTVHFIJIZFLO-OIBOYYEISA-N
MW436.90 g/mol
LogP0.67
Rot. Bonds5

About (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride

(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride (PubChem CID 156701381) has the molecular formula C19H25ClN6O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
PubChem CID156701381
Molecular FormulaC19H25ClN6O4
Molecular Weight436.90 g/mol
Exact Mass436.16
IUPAC Name(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
SMILESCc1cc([C@@H]2CN(C(=O)C(N)CC(N)=O)CCN2C(=O)O)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H24N6O4.ClH/c1-12-9-15(25(22-12)13-5-3-2-4-6-13)16-11-23(7-8-24(16)19(28)29)18(27)14(20)10-17(21)26;/h2-6,9,14,16H,7-8,10-11,20H2,1H3,(H2,21,26)(H,28,29);1H/t14?,16-;/m0./s1
InChIKeyUFOTVHFIJIZFLO-OIBOYYEISA-N
XLogP0.67
TPSA147.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(2-aminopropanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701388
(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
CID 166664825
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
CID 146448868
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
CID 146448775
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1-phenylpyrazole;hydrochloride
CID 22853240
3-amino-4-(3,4-dimethylpyrrolidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957492
4-(2,4-diamino-4-oxobutanoyl)-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119956526
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
3-amino-4-(2,4-dimethylpiperazin-1-yl)-4-oxobutanamide
CID 103827811
methyl 1-(2,2-diphenylacetyl)-4-(5-methyl-2-phenylpyrazol-3-yl)piperazine-2-carboxylate
CID 123188697
(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701386
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride (CID 156701381) is (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride is Cc1cc([C@@H]2CN(C(=O)C(N)CC(N)=O)CCN2C(=O)O)n(-c2ccccc2)n1.Cl.
What is the InChIKey of (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is UFOTVHFIJIZFLO-OIBOYYEISA-N. The full InChI is InChI=1S/C19H24N6O4.ClH/c1-12-9-15(25(22-12)13-5-3-2-4-6-13)16-11-23(7-8-24(16)19(28)29)18(27)14(20)10-17(21)26;/h2-6,9,14,16H,7-8,10-11,20H2,1H3,(H2,21,26)(H,28,29);1H/t14?,16-;/m0./s1.
What are the key properties of (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride?
(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 436.90 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 156701381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).