N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C22H23ClF2N4O2 — CID 131698386

IUPACN-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCC(C)O/N=C(\CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C#CC2CC2)cc1Cl
InChIInChI=1S/C22H23ClF2N4O2/c1-13(2)31-28-19(11-26-22(30)17-12-29(3)27-20(17)21(24)25)16-9-8-15(10-18(16)23)7-6-14-4-5-14/h8-10,12-14,21H,4-5,11H2,1-3H3,(H,26,30)/b28-19+
InChIKeyFHFBSBQYPLFMHC-TURZUDJPSA-N
MW448.90 g/mol
LogP4.33
Rot. Bonds7

About N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 131698386) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID131698386
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC NameN-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCC(C)O/N=C(\CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C#CC2CC2)cc1Cl
InChIInChI=1S/C22H23ClF2N4O2/c1-13(2)31-28-19(11-26-22(30)17-12-29(3)27-20(17)21(24)25)16-9-8-15(10-18(16)23)7-6-14-4-5-14/h8-10,12-14,21H,4-5,11H2,1-3H3,(H,26,30)/b28-19+
InChIKeyFHFBSBQYPLFMHC-TURZUDJPSA-N
XLogP4.33
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 131698386) is N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CC(C)O/N=C(\CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C#CC2CC2)cc1Cl.
What is the InChIKey of N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is FHFBSBQYPLFMHC-TURZUDJPSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-13(2)31-28-19(11-26-22(30)17-12-29(3)27-20(17)21(24)25)16-9-8-15(10-18(16)23)7-6-14-4-5-14/h8-10,12-14,21H,4-5,11H2,1-3H3,(H,26,30)/b28-19+.
What are the key properties of N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 448.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 131698386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).