(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

C21H22ClN3O2 — CID 51909908

IUPAC(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
SMILESCc1nn(C)cc1CNC(=O)C[C@@H](c1cccc(O)c1)c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-14-16(13-25(2)24-14)12-23-21(27)11-19(15-6-5-7-17(26)10-15)18-8-3-4-9-20(18)22/h3-10,13,19,26H,11-12H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyUYFDLONNHILOOM-IBGZPJMESA-N
MW383.88 g/mol
LogP3.93
Rot. Bonds6

About (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide (PubChem CID 51909908) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
PubChem CID51909908
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
SMILESCc1nn(C)cc1CNC(=O)C[C@@H](c1cccc(O)c1)c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-14-16(13-25(2)24-14)12-23-21(27)11-19(15-6-5-7-17(26)10-15)18-8-3-4-9-20(18)22/h3-10,13,19,26H,11-12H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyUYFDLONNHILOOM-IBGZPJMESA-N
XLogP3.93
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide?
The IUPAC name of (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide (CID 51909908) is (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide is Cc1nn(C)cc1CNC(=O)C[C@@H](c1cccc(O)c1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide?
The InChIKey is UYFDLONNHILOOM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-16(13-25(2)24-14)12-23-21(27)11-19(15-6-5-7-17(26)10-15)18-8-3-4-9-20(18)22/h3-10,13,19,26H,11-12H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide?
(3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide has a molecular weight of 383.88 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide is sourced from PubChem (CID 51909908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).