5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide

C27H29FN4O — CID 134139055

IUPAC5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide
SMILESCc1ccc(C2(CCN(C)C)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O/c1-20-9-11-22(12-10-20)27(17-18-31(2)3)19-25(21-7-5-4-6-8-21)30-32(27)26(33)29-24-15-13-23(28)14-16-24/h4-16H,17-19H2,1-3H3,(H,29,33)
InChIKeyHTVBTRMJTNKQJV-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.62
Rot. Bonds6

About 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide

5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 134139055) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide
PubChem CID134139055
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide
SMILESCc1ccc(C2(CCN(C)C)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O/c1-20-9-11-22(12-10-20)27(17-18-31(2)3)19-25(21-7-5-4-6-8-21)30-32(27)26(33)29-24-15-13-23(28)14-16-24/h4-16H,17-19H2,1-3H3,(H,29,33)
InChIKeyHTVBTRMJTNKQJV-UHFFFAOYSA-N
XLogP5.62
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-5-(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 3876755
3-pentyl-4-phenyl-N-(2-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 49865618
1-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-phenylurea
CID 5407232
3,5-bis(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 10833431
3,5-bis(4-fluorophenyl)-N-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 11841121
N,3-bis(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-2-carboxamide
CID 134133106
N-(4-fluorophenyl)-5-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134135105
N-(4-fluorophenyl)-5-(4-methylphenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-4H-pyrazole-1-carboxamide
CID 134136300
N-(4-fluorophenyl)-5-(methoxymethyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134145629
N-(4-fluorophenyl)-3-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134153846
N,3-bis(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134156846
1-(4-Methylphenyl)ethanone N-phenylsemicarbazone
CID 5757040

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide (CID 134139055) is 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide is Cc1ccc(C2(CCN(C)C)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is HTVBTRMJTNKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-20-9-11-22(12-10-20)27(17-18-31(2)3)19-25(21-7-5-4-6-8-21)30-32(27)26(33)29-24-15-13-23(28)14-16-24/h4-16H,17-19H2,1-3H3,(H,29,33).
What are the key properties of 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide?
5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 134139055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).