(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride

C20H23Cl3N4O3 — CID 67504757

IUPAC(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C)n1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O.Cl
InChIInChI=1S/C20H22Cl2N4O3.ClH/c1-12(2)9-15(20(28)23-17-7-8-25(3)24-17)26-11-13(10-18(26)27)29-16-6-4-5-14(21)19(16)22;/h4-8,10,12,15H,9,11H2,1-3H3,(H,23,24,28);1H/t15-;/m0./s1
InChIKeyWMBLSFBXYWPURY-RSAXXLAASA-N
MW473.79 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride

(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride (PubChem CID 67504757) has the molecular formula C20H23Cl3N4O3 and a molecular weight of 473.79 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
PubChem CID67504757
Molecular FormulaC20H23Cl3N4O3
Molecular Weight473.79 g/mol
Exact Mass472.08
IUPAC Name(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C)n1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O.Cl
InChIInChI=1S/C20H22Cl2N4O3.ClH/c1-12(2)9-15(20(28)23-17-7-8-25(3)24-17)26-11-13(10-18(26)27)29-16-6-4-5-14(21)19(16)22;/h4-8,10,12,15H,9,11H2,1-3H3,(H,23,24,28);1H/t15-;/m0./s1
InChIKeyWMBLSFBXYWPURY-RSAXXLAASA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride (CID 67504757) is (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride is CC(C)C[C@@H](C(=O)Nc1ccn(C)n1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O.Cl.
What is the InChIKey of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride?
The InChIKey is WMBLSFBXYWPURY-RSAXXLAASA-N. The full InChI is InChI=1S/C20H22Cl2N4O3.ClH/c1-12(2)9-15(20(28)23-17-7-8-25(3)24-17)26-11-13(10-18(26)27)29-16-6-4-5-14(21)19(16)22;/h4-8,10,12,15H,9,11H2,1-3H3,(H,23,24,28);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride?
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride has a molecular weight of 473.79 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride is sourced from PubChem (CID 67504757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).