2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

C18H21ClF5N5O — CID 4772387

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESCc1c(Cl)c(C(F)F)nn1C(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C18H21ClF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30)
InChIKeyKLGIGZPAKZEYOF-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.64
Rot. Bonds8

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (PubChem CID 4772387) has the molecular formula C18H21ClF5N5O and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
PubChem CID4772387
Molecular FormulaC18H21ClF5N5O
Molecular Weight453.84 g/mol
Exact Mass453.14
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESCc1c(Cl)c(C(F)F)nn1C(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C18H21ClF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30)
InChIKeyKLGIGZPAKZEYOF-UHFFFAOYSA-N
XLogP4.64
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (CID 4772387) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The InChIKey is KLGIGZPAKZEYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide has a molecular weight of 453.84 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is sourced from PubChem (CID 4772387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).