4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H20ClN3O2 — CID 1419842

IUPAC4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N[C@@H](C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H20ClN3O2/c1-12(16-11-14(20)9-10-17(16)24)21-18-13(2)22(3)23(19(18)25)15-7-5-4-6-8-15/h4-12,21,24H,1-3H3/t12-/m0/s1
InChIKeyMLDSDLUHNPQCFG-LBPRGKRZSA-N
MW357.84 g/mol
LogP4.02
Rot. Bonds4

About 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1419842) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1419842
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N[C@@H](C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H20ClN3O2/c1-12(16-11-14(20)9-10-17(16)24)21-18-13(2)22(3)23(19(18)25)15-7-5-4-6-8-15/h4-12,21,24H,1-3H3/t12-/m0/s1
InChIKeyMLDSDLUHNPQCFG-LBPRGKRZSA-N
XLogP4.02
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1419842) is 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N[C@@H](C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is MLDSDLUHNPQCFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-12(16-11-14(20)9-10-17(16)24)21-18-13(2)22(3)23(19(18)25)15-7-5-4-6-8-15/h4-12,21,24H,1-3H3/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 357.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1419842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).