N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide

C23H22F2N4O2 — CID 139443205

IUPACN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
SMILESCNCC#Cc1cccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)c1
InChIInChI=1S/C23H22F2N4O2/c1-15-20(21(30)27-18-10-5-9-17(14-18)23(2,24)25)22(31)29(28-15)19-11-4-7-16(13-19)8-6-12-26-3/h4-5,7,9-11,13-14,20,26H,12H2,1-3H3,(H,27,30)
InChIKeyWTJGFGXRPBLOHB-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.35
Rot. Bonds5

About N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443205) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443205
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
SMILESCNCC#Cc1cccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)c1
InChIInChI=1S/C23H22F2N4O2/c1-15-20(21(30)27-18-10-5-9-17(14-18)23(2,24)25)22(31)29(28-15)19-11-4-7-16(13-19)8-6-12-26-3/h4-5,7,9-11,13-14,20,26H,12H2,1-3H3,(H,27,30)
InChIKeyWTJGFGXRPBLOHB-UHFFFAOYSA-N
XLogP3.35
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303125
1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443043
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311354
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721653
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721609
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide;ethane;methanol;molecular hydrogen
CID 155721608
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303769
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
CID 139433247

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide (CID 139443205) is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide is CNCC#Cc1cccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is WTJGFGXRPBLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-15-20(21(30)27-18-10-5-9-17(14-18)23(2,24)25)22(31)29(28-15)19-11-4-7-16(13-19)8-6-12-26-3/h4-5,7,9-11,13-14,20,26H,12H2,1-3H3,(H,27,30).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).