N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide

C19H26ClFN4O2 — CID 58156976

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(CCN(C)CCO)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H26ClFN4O2/c1-13-17(14(2)25(23-13)7-6-24(3)8-9-26)11-19(27)22-12-15-4-5-16(21)10-18(15)20/h4-5,10,26H,6-9,11-12H2,1-3H3,(H,22,27)
InChIKeyYWGGVPUSKOYJJM-UHFFFAOYSA-N
MW396.89 g/mol
LogP2.08
Rot. Bonds9

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 58156976) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID58156976
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(CCN(C)CCO)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H26ClFN4O2/c1-13-17(14(2)25(23-13)7-6-24(3)8-9-26)11-19(27)22-12-15-4-5-16(21)10-18(15)20/h4-5,10,26H,6-9,11-12H2,1-3H3,(H,22,27)
InChIKeyYWGGVPUSKOYJJM-UHFFFAOYSA-N
XLogP2.08
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 58156976) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(CCN(C)CCO)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is YWGGVPUSKOYJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-13-17(14(2)25(23-13)7-6-24(3)8-9-26)11-19(27)22-12-15-4-5-16(21)10-18(15)20/h4-5,10,26H,6-9,11-12H2,1-3H3,(H,22,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 396.89 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 58156976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).