5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide

C19H24ClF2N3O2 — CID 134224130

IUPAC5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCC(C)Oc1cccc(NC(=O)c2c(C(F)F)nn(C)c2Cl)c1C
InChIInChI=1S/C19H24ClF2N3O2/c1-5-6-8-11(2)27-14-10-7-9-13(12(14)3)23-19(26)15-16(18(21)22)24-25(4)17(15)20/h7,9-11,18H,5-6,8H2,1-4H3,(H,23,26)
InChIKeyPXVSRBYMLGGZPA-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.53
Rot. Bonds8

About 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide

5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 134224130) has the molecular formula C19H24ClF2N3O2 and a molecular weight of 399.87 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID134224130
Molecular FormulaC19H24ClF2N3O2
Molecular Weight399.87 g/mol
Exact Mass399.15
IUPAC Name5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCC(C)Oc1cccc(NC(=O)c2c(C(F)F)nn(C)c2Cl)c1C
InChIInChI=1S/C19H24ClF2N3O2/c1-5-6-8-11(2)27-14-10-7-9-13(12(14)3)23-19(26)15-16(18(21)22)24-25(4)17(15)20/h7,9-11,18H,5-6,8H2,1-4H3,(H,23,26)
InChIKeyPXVSRBYMLGGZPA-UHFFFAOYSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide (CID 134224130) is 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide is CCCCC(C)Oc1cccc(NC(=O)c2c(C(F)F)nn(C)c2Cl)c1C.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is PXVSRBYMLGGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N3O2/c1-5-6-8-11(2)27-14-10-7-9-13(12(14)3)23-19(26)15-16(18(21)22)24-25(4)17(15)20/h7,9-11,18H,5-6,8H2,1-4H3,(H,23,26).
What are the key properties of 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide?
5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 399.87 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134224130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).