(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride

C21H32Cl2N6O3 — CID 146448775

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
SMILESCc1cc(OC(=O)N2CCN(C(=O)[C@@H](N)CCCCN)CC2)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C21H30N6O3.2ClH/c1-16-15-19(27(24-16)17-7-3-2-4-8-17)30-21(29)26-13-11-25(12-14-26)20(28)18(23)9-5-6-10-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyWFNXASKLJRDWQC-NTEVMMBTSA-N
MW487.43 g/mol
LogP2.12
Rot. Bonds7

About (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride

(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 146448775) has the molecular formula C21H32Cl2N6O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
PubChem CID146448775
Molecular FormulaC21H32Cl2N6O3
Molecular Weight487.43 g/mol
Exact Mass486.19
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
SMILESCc1cc(OC(=O)N2CCN(C(=O)[C@@H](N)CCCCN)CC2)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C21H30N6O3.2ClH/c1-16-15-19(27(24-16)17-7-3-2-4-8-17)30-21(29)26-13-11-25(12-14-26)20(28)18(23)9-5-6-10-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyWFNXASKLJRDWQC-NTEVMMBTSA-N
XLogP2.12
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
CID 166664825
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
CID 156701381
(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride
CID 166600286
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
(2S)-4-(2-aminopropanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701388
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride (CID 146448775) is (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride is Cc1cc(OC(=O)N2CCN(C(=O)[C@@H](N)CCCCN)CC2)n(-c2ccccc2)n1.Cl.Cl.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride?
The InChIKey is WFNXASKLJRDWQC-NTEVMMBTSA-N. The full InChI is InChI=1S/C21H30N6O3.2ClH/c1-16-15-19(27(24-16)17-7-3-2-4-8-17)30-21(29)26-13-11-25(12-14-26)20(28)18(23)9-5-6-10-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride?
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 487.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 146448775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).