methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

C21H25Cl2N5O3 — CID 118105411

IUPACmethyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
SMILESCOC(=O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C.Cl.Cl
InChIInChI=1S/C21H23N5O3.2ClH/c1-26-19(13-17(25-26)16-8-10-22-11-9-16)24-21(28)18(23-14-20(27)29-2)12-15-6-4-3-5-7-15;;/h3-11,13,18,23H,12,14H2,1-2H3,(H,24,28);2*1H
InChIKeySBABXQZJZAXCJB-UHFFFAOYSA-N
MW466.37 g/mol
LogP2.64
Rot. Bonds8

About methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (PubChem CID 118105411) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
PubChem CID118105411
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Namemethyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
SMILESCOC(=O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C.Cl.Cl
InChIInChI=1S/C21H23N5O3.2ClH/c1-26-19(13-17(25-26)16-8-10-22-11-9-16)24-21(28)18(23-14-20(27)29-2)12-15-6-4-3-5-7-15;;/h3-11,13,18,23H,12,14H2,1-2H3,(H,24,28);2*1H
InChIKeySBABXQZJZAXCJB-UHFFFAOYSA-N
XLogP2.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 67496192
2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
CID 77407475
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 87422360
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
methyl N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)carbamate
CID 134799813
2-amino-N-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-phenylpropanamide
CID 67496511
(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
CID 67496533
ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride
CID 67497534
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134798763
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The IUPAC name of methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (CID 118105411) is methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is COC(=O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C.Cl.Cl.
What is the InChIKey of methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The InChIKey is SBABXQZJZAXCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.2ClH/c1-26-19(13-17(25-26)16-8-10-22-11-9-16)24-21(28)18(23-14-20(27)29-2)12-15-6-4-3-5-7-15;;/h3-11,13,18,23H,12,14H2,1-2H3,(H,24,28);2*1H.
What are the key properties of methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride has a molecular weight of 466.37 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is sourced from PubChem (CID 118105411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).