N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide

C21H16F3N5O2 — CID 139433247

IUPACN-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1C(=O)Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C21H16F3N5O2/c1-12-17(19(30)27-15-4-2-3-13(11-15)18-25-9-10-26-18)20(31)29(28-12)16-7-5-14(6-8-16)21(22,23)24/h2-11,17H,1H3,(H,25,26)(H,27,30)
InChIKeyMDZZDEABWLBHBV-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.07
Rot. Bonds4

About N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide

N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide (PubChem CID 139433247) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
PubChem CID139433247
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1C(=O)Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C21H16F3N5O2/c1-12-17(19(30)27-15-4-2-3-13(11-15)18-25-9-10-26-18)20(31)29(28-12)16-7-5-14(6-8-16)21(22,23)24/h2-11,17H,1H3,(H,25,26)(H,27,30)
InChIKeyMDZZDEABWLBHBV-UHFFFAOYSA-N
XLogP4.07
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
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
cis-methyl (1R,2S)-2-[[3-(1H-imidazol-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 96504504
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303125
4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
CID 110471079
2-amino-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
CID 110470050
2-(cyclopropylmethylamino)-N-[3-(1H-imidazol-2-yl)phenyl]acetamide;dihydrochloride
CID 119871919
4-amino-N-[3-(1H-imidazol-2-yl)phenyl]benzamide
CID 110474517
phenyl N-[3-(1H-imidazol-2-yl)phenyl]carbamate
CID 110726422

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide (CID 139433247) is N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1C(=O)Nc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide?
The InChIKey is MDZZDEABWLBHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-12-17(19(30)27-15-4-2-3-13(11-15)18-25-9-10-26-18)20(31)29(28-12)16-7-5-14(6-8-16)21(22,23)24/h2-11,17H,1H3,(H,25,26)(H,27,30).
What are the key properties of N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide?
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide has a molecular weight of 427.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139433247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).