1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane

C37H40F2N8O3 — CID 167596528

IUPAC1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane
SMILESC.CCn1ccc(C(=O)Nc2ccc(Cc3ccc(F)cc3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)cc2)cn1
InChIInChI=1S/C18H17FN4O.C12H11FN2.C6H8N2O2.CH4/c1-2-23-10-9-16(22-23)18(24)21-17-8-5-14(12-20-17)11-13-3-6-15(19)7-4-13;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-2-8-4-3-5(7-8)6(9)10;/h3-10,12H,2,11H2,1H3,(H,20,21,24);1-6,8H,7H2,(H2,14,15);3-4H,2H2,1H3,(H,9,10);1H4
InChIKeyJDIDIEXPGVSLNS-UHFFFAOYSA-N
MW682.78 g/mol
LogP6.91
Rot. Bonds9

About 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane

1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane (PubChem CID 167596528) has the molecular formula C37H40F2N8O3 and a molecular weight of 682.78 g/mol. Its IUPAC name is 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane.

Molecular Properties

Compound Name1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane
PubChem CID167596528
Molecular FormulaC37H40F2N8O3
Molecular Weight682.78 g/mol
Exact Mass682.32
IUPAC Name1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane
SMILESC.CCn1ccc(C(=O)Nc2ccc(Cc3ccc(F)cc3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)cc2)cn1
InChIInChI=1S/C18H17FN4O.C12H11FN2.C6H8N2O2.CH4/c1-2-23-10-9-16(22-23)18(24)21-17-8-5-14(12-20-17)11-13-3-6-15(19)7-4-13;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-2-8-4-3-5(7-8)6(9)10;/h3-10,12H,2,11H2,1H3,(H,20,21,24);1-6,8H,7H2,(H2,14,15);3-4H,2H2,1H3,(H,9,10);1H4
InChIKeyJDIDIEXPGVSLNS-UHFFFAOYSA-N
XLogP6.91
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
1-(1-(3-(pyrimidin-5-yl)-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135385091
1-[(4-Fluorophenyl)methyl]-5-[(6-methylpyridine-3-carbonyl)amino]pyrazole-3-carboxylic acid
CID 168279657
1-[(4-Fluorophenyl)methyl]-5-(pyridine-3-carbonylamino)pyrazole-3-carboxylic acid
CID 168281677
1-[(4-Fluorophenyl)methyl]-5-(pyridine-4-carbonylamino)pyrazole-3-carboxylic acid
CID 168297807
4-[[5-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]carbamoyl]benzoic acid
CID 57861868
3-[[1-[(2-Fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid
CID 67112188
Phenylmethanamine;5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 67132995
1-(4-fluorophenyl)-N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-5-methylpyrazole-3-carboxamide
CID 68245757
5-[5-Methyl-1-[(6-piperazin-1-ylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 70890191
N-(5-(1-Cyclopropyl-1-hydroxyethyl)-1-methyl-1H-pyrazol-4-yl)-2-((5-(trifluoromethyl)pyridin-2-yl)amino)isonicotinamide
CID 118064981

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane?
The IUPAC name of 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane (CID 167596528) is 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane.
What is the SMILES notation for 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane?
The canonical SMILES for 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane is C.CCn1ccc(C(=O)Nc2ccc(Cc3ccc(F)cc3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)cc2)cn1.
What is the InChIKey of 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane?
The InChIKey is JDIDIEXPGVSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O.C12H11FN2.C6H8N2O2.CH4/c1-2-23-10-9-16(22-23)18(24)21-17-8-5-14(12-20-17)11-13-3-6-15(19)7-4-13;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-2-8-4-3-5(7-8)6(9)10;/h3-10,12H,2,11H2,1H3,(H,20,21,24);1-6,8H,7H2,(H2,14,15);3-4H,2H2,1H3,(H,9,10);1H4.
What are the key properties of 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane?
1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane has a molecular weight of 682.78 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridin-2-amine;methane is sourced from PubChem (CID 167596528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).