(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide

C21H22Cl2N4O2 — CID 171354518

IUPAC(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide
SMILESCN(C)[C@@H](CO)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22Cl2N4O2/c1-26(2)20(13-28)21(29)24-12-17-11-19(14-3-5-15(22)6-4-14)27(25-17)18-9-7-16(23)8-10-18/h3-11,20,28H,12-13H2,1-2H3,(H,24,29)/t20-/m0/s1
InChIKeySIJFBZLNOBZWKH-FQEVSTJZSA-N
MW433.34 g/mol
LogP3.38
Rot. Bonds7

About (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide

(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide (PubChem CID 171354518) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide
PubChem CID171354518
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide
SMILESCN(C)[C@@H](CO)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22Cl2N4O2/c1-26(2)20(13-28)21(29)24-12-17-11-19(14-3-5-15(22)6-4-14)27(25-17)18-9-7-16(23)8-10-18/h3-11,20,28H,12-13H2,1-2H3,(H,24,29)/t20-/m0/s1
InChIKeySIJFBZLNOBZWKH-FQEVSTJZSA-N
XLogP3.38
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide?
The IUPAC name of (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide (CID 171354518) is (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide?
The canonical SMILES for (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide is CN(C)[C@@H](CO)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide?
The InChIKey is SIJFBZLNOBZWKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-26(2)20(13-28)21(29)24-12-17-11-19(14-3-5-15(22)6-4-14)27(25-17)18-9-7-16(23)8-10-18/h3-11,20,28H,12-13H2,1-2H3,(H,24,29)/t20-/m0/s1.
What are the key properties of (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide?
(2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide has a molecular weight of 433.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-(dimethylamino)-3-hydroxypropanamide is sourced from PubChem (CID 171354518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).