N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C22H19FN4O2 — CID 90549955

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C22H19FN4O2/c1-27(2)22(29)17-7-5-15(6-8-17)4-3-13-24-21(28)20-14-19(25-26-20)16-9-11-18(23)12-10-16/h5-12,14H,13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyXLLFLARGFDCYIK-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.70
Rot. Bonds4

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90549955) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID90549955
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C22H19FN4O2/c1-27(2)22(29)17-7-5-15(6-8-17)4-3-13-24-21(28)20-14-19(25-26-20)16-9-11-18(23)12-10-16/h5-12,14H,13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyXLLFLARGFDCYIK-UHFFFAOYSA-N
XLogP2.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
3-(4-fluorophenyl)-N-[3-(2-fluorophenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90547769
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90550231
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 90549959
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 90549955) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is CN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is XLLFLARGFDCYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-27(2)22(29)17-7-5-15(6-8-17)4-3-13-24-21(28)20-14-19(25-26-20)16-9-11-18(23)12-10-16/h5-12,14H,13H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90549955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).