4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C20H27Cl2N3O2 — CID 56965078

IUPAC4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCCOc1ccc(C(CCl)NC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H27Cl2N3O2/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-21)23-20(26)19-18(22)16(5-2)24-25(19)3/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,26)
InChIKeyHXZNWPXLUFJFAK-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.91
Rot. Bonds10

About 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide

4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 56965078) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID56965078
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCCOc1ccc(C(CCl)NC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H27Cl2N3O2/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-21)23-20(26)19-18(22)16(5-2)24-25(19)3/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,26)
InChIKeyHXZNWPXLUFJFAK-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 56965078) is 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCCCCOc1ccc(C(CCl)NC(=O)c2c(Cl)c(CC)nn2C)cc1.
What is the InChIKey of 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is HXZNWPXLUFJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-21)23-20(26)19-18(22)16(5-2)24-25(19)3/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,26).
What are the key properties of 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 412.36 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56965078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).