N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C17H21F2N3O2 — CID 122592150

IUPACN-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCC(C)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C
InChIInChI=1S/C17H21F2N3O2/c1-5-10(2)24-14-8-6-7-13(11(14)3)20-17(23)12-9-22(4)21-15(12)16(18)19/h6-10,16H,5H2,1-4H3,(H,20,23)
InChIKeyHBBZNAOMMKXKAW-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.10
Rot. Bonds6

About N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 122592150) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID122592150
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC NameN-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCC(C)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C
InChIInChI=1S/C17H21F2N3O2/c1-5-10(2)24-14-8-6-7-13(11(14)3)20-17(23)12-9-22(4)21-15(12)16(18)19/h6-10,16H,5H2,1-4H3,(H,20,23)
InChIKeyHBBZNAOMMKXKAW-UHFFFAOYSA-N
XLogP4.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 122592150) is N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CCC(C)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C.
What is the InChIKey of N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is HBBZNAOMMKXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-5-10(2)24-14-8-6-7-13(11(14)3)20-17(23)12-9-22(4)21-15(12)16(18)19/h6-10,16H,5H2,1-4H3,(H,20,23).
What are the key properties of N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 337.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butan-2-yloxy-2-methylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).