methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate

C15H16ClN3O3 — CID 38163674

IUPACmethyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnn(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3/c1-19-9-11(8-17-19)15(21)18-13(7-14(20)22-2)10-3-5-12(16)6-4-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyKDFJHIGKTRBNPK-CYBMUJFWSA-N
MW321.76 g/mol
LogP2.11
Rot. Bonds5

About methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate

methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate (PubChem CID 38163674) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
PubChem CID38163674
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnn(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3/c1-19-9-11(8-17-19)15(21)18-13(7-14(20)22-2)10-3-5-12(16)6-4-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyKDFJHIGKTRBNPK-CYBMUJFWSA-N
XLogP2.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156
N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-methylpyrazole-4-carboxamide
CID 99836717
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439472
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate (CID 38163674) is methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate is COC(=O)C[C@@H](NC(=O)c1cnn(C)c1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The InChIKey is KDFJHIGKTRBNPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-19-9-11(8-17-19)15(21)18-13(7-14(20)22-2)10-3-5-12(16)6-4-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,21)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate has a molecular weight of 321.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 38163674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).