2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide

C16H21ClN4O2 — CID 49088847

IUPAC2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1cnn(CCN(C)C)c1
InChIInChI=1S/C16H21ClN4O2/c1-12(23-15-6-4-5-13(17)9-15)16(22)19-14-10-18-21(11-14)8-7-20(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,19,22)
InChIKeyXRBNFBSKTSAKBJ-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.50
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide

2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide (PubChem CID 49088847) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
PubChem CID49088847
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1cnn(CCN(C)C)c1
InChIInChI=1S/C16H21ClN4O2/c1-12(23-15-6-4-5-13(17)9-15)16(22)19-14-10-18-21(11-14)8-7-20(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,19,22)
InChIKeyXRBNFBSKTSAKBJ-UHFFFAOYSA-N
XLogP2.50
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide (CID 49088847) is 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide is CC(Oc1cccc(Cl)c1)C(=O)Nc1cnn(CCN(C)C)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?
The InChIKey is XRBNFBSKTSAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-12(23-15-6-4-5-13(17)9-15)16(22)19-14-10-18-21(11-14)8-7-20(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,19,22).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?
2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide has a molecular weight of 336.82 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 49088847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).