(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride

C17H27Cl2N5O — CID 119890552

IUPAC(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-12(2)16(19)17(23)20-10-6-7-13-11-15(18)22(21-13)14-8-4-3-5-9-14;;/h3-5,8-9,11-12,16H,6-7,10,18-19H2,1-2H3,(H,20,23);2*1H/t16-;;/m0../s1
InChIKeyONIQVDCMDOKIJM-SQKCAUCHSA-N
MW388.34 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride

(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride (PubChem CID 119890552) has the molecular formula C17H27Cl2N5O and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride
PubChem CID119890552
Molecular FormulaC17H27Cl2N5O
Molecular Weight388.34 g/mol
Exact Mass387.16
IUPAC Name(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-12(2)16(19)17(23)20-10-6-7-13-11-15(18)22(21-13)14-8-4-3-5-9-14;;/h3-5,8-9,11-12,16H,6-7,10,18-19H2,1-2H3,(H,20,23);2*1H/t16-;;/m0../s1
InChIKeyONIQVDCMDOKIJM-SQKCAUCHSA-N
XLogP2.33
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide
CID 119890553
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylpentanamide;dihydrochloride
CID 119890586
4-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]pentanamide;dihydrochloride
CID 120565710
3-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-phenylpropanamide
CID 119890535
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(methylamino)propanamide
CID 119890557
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119890522
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-(methylamino)butanamide
CID 119890521
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119890576
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-(2-propan-2-ylphenoxy)butanamide
CID 86894026
1-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]cyclopentane-1-carboxamide
CID 119890537
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-piperidin-4-ylbutanamide
CID 119890563
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119890544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride (CID 119890552) is (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride is CC(C)[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride?
The InChIKey is ONIQVDCMDOKIJM-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25N5O.2ClH/c1-12(2)16(19)17(23)20-10-6-7-13-11-15(18)22(21-13)14-8-4-3-5-9-14;;/h3-5,8-9,11-12,16H,6-7,10,18-19H2,1-2H3,(H,20,23);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride?
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride has a molecular weight of 388.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 119890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).