N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide

C16H20ClN3O2 — CID 110004583

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)cc1CCC(=O)NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c1-11-13(9-20(2)19-11)5-8-16(22)18-15(10-21)12-3-6-14(17)7-4-12/h3-4,6-7,9,15,21H,5,8,10H2,1-2H3,(H,18,22)
InChIKeyQDADAYPSUJWYJI-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.16
Rot. Bonds6

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

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide (PubChem CID 110004583) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
PubChem CID110004583
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)cc1CCC(=O)NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c1-11-13(9-20(2)19-11)5-8-16(22)18-15(10-21)12-3-6-14(17)7-4-12/h3-4,6-7,9,15,21H,5,8,10H2,1-2H3,(H,18,22)
InChIKeyQDADAYPSUJWYJI-UHFFFAOYSA-N
XLogP2.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide (CID 110004583) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide is Cc1nn(C)cc1CCC(=O)NC(CO)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide?
The InChIKey is QDADAYPSUJWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11-13(9-20(2)19-11)5-8-16(22)18-15(10-21)12-3-6-14(17)7-4-12/h3-4,6-7,9,15,21H,5,8,10H2,1-2H3,(H,18,22).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide has a molecular weight of 321.81 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 110004583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).