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

C21H21Cl2N3O2 — CID 56965077

IUPAC4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CCl)c2ccc(Oc3ccccc3)cc2)c1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-3-17-19(23)20(26(2)25-17)21(27)24-18(13-22)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,24,27)
InChIKeyVKRZGTXOLBXZCX-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.14
Rot. Bonds7

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

4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 56965077) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID56965077
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CCl)c2ccc(Oc3ccccc3)cc2)c1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-3-17-19(23)20(26(2)25-17)21(27)24-18(13-22)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,24,27)
InChIKeyVKRZGTXOLBXZCX-UHFFFAOYSA-N
XLogP5.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 56965077) is 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NC(CCl)c2ccc(Oc3ccccc3)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is VKRZGTXOLBXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-3-17-19(23)20(26(2)25-17)21(27)24-18(13-22)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
4-chloro-N-[2-chloro-1-(4-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 5.14, 7 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-phenoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56965077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).