2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide

C17H18ClF4N3O — CID 139660156

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
SMILESCCCc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(C)nn2C)c(F)c1F
InChIInChI=1S/C17H18ClF4N3O/c1-4-5-9-14(19)16(21)10(17(22)15(9)20)7-23-12(26)6-11-13(18)8(2)24-25(11)3/h4-7H2,1-3H3,(H,23,26)
InChIKeyRQHCGTMSPKCEDY-UHFFFAOYSA-N
MW391.80 g/mol
LogP3.75
Rot. Bonds6

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide (PubChem CID 139660156) has the molecular formula C17H18ClF4N3O and a molecular weight of 391.80 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
PubChem CID139660156
Molecular FormulaC17H18ClF4N3O
Molecular Weight391.80 g/mol
Exact Mass391.11
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
SMILESCCCc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(C)nn2C)c(F)c1F
InChIInChI=1S/C17H18ClF4N3O/c1-4-5-9-14(19)16(21)10(17(22)15(9)20)7-23-12(26)6-11-13(18)8(2)24-25(11)3/h4-7H2,1-3H3,(H,23,26)
InChIKeyRQHCGTMSPKCEDY-UHFFFAOYSA-N
XLogP3.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide (CID 139660156) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide is CCCc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(C)nn2C)c(F)c1F.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide?
The InChIKey is RQHCGTMSPKCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4N3O/c1-4-5-9-14(19)16(21)10(17(22)15(9)20)7-23-12(26)6-11-13(18)8(2)24-25(11)3/h4-7H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide has a molecular weight of 391.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide is sourced from PubChem (CID 139660156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).