N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide

C16H17ClN4O2 — CID 110278723

IUPACN-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
SMILESCC(Cn1cc(Cl)cn1)C(=O)NC(C)c1nc2ccccc2o1
InChIInChI=1S/C16H17ClN4O2/c1-10(8-21-9-12(17)7-18-21)15(22)19-11(2)16-20-13-5-3-4-6-14(13)23-16/h3-7,9-11H,8H2,1-2H3,(H,19,22)
InChIKeyZJROUHWNCDJLDQ-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.19
Rot. Bonds5

About N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide

N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide (PubChem CID 110278723) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
PubChem CID110278723
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
SMILESCC(Cn1cc(Cl)cn1)C(=O)NC(C)c1nc2ccccc2o1
InChIInChI=1S/C16H17ClN4O2/c1-10(8-21-9-12(17)7-18-21)15(22)19-11(2)16-20-13-5-3-4-6-14(13)23-16/h3-7,9-11H,8H2,1-2H3,(H,19,22)
InChIKeyZJROUHWNCDJLDQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide (CID 110278723) is N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide is CC(Cn1cc(Cl)cn1)C(=O)NC(C)c1nc2ccccc2o1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide?
The InChIKey is ZJROUHWNCDJLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-10(8-21-9-12(17)7-18-21)15(22)19-11(2)16-20-13-5-3-4-6-14(13)23-16/h3-7,9-11H,8H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide?
N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide has a molecular weight of 332.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 110278723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).