4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide

C16H13Cl2N3O — CID 823296

IUPAC4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl2N3O/c1-2-21-15(18)13(17)14(20-21)16(22)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H,19,22)
InChIKeyNFBQGUDWLWWEOS-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.62
Rot. Bonds3

About 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide

4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide (PubChem CID 823296) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide
PubChem CID823296
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl2N3O/c1-2-21-15(18)13(17)14(20-21)16(22)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H,19,22)
InChIKeyNFBQGUDWLWWEOS-UHFFFAOYSA-N
XLogP4.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide (CID 823296) is 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide is CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide?
The InChIKey is NFBQGUDWLWWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c1-2-21-15(18)13(17)14(20-21)16(22)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H,19,22).
What are the key properties of 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide?
4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide has a molecular weight of 334.21 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 823296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).