1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide

C24H20ClFN4O2 — CID 55692792

IUPAC1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C24H20ClFN4O2/c1-16-21(22(25)30(29-16)15-17-7-3-2-4-8-17)23(31)28-14-18-9-6-12-27-24(18)32-20-11-5-10-19(26)13-20/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeyFIUWWYAJAWGTDJ-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.15
Rot. Bonds7

About 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55692792) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide
PubChem CID55692792
Molecular FormulaC24H20ClFN4O2
Molecular Weight450.90 g/mol
Exact Mass450.13
IUPAC Name1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C24H20ClFN4O2/c1-16-21(22(25)30(29-16)15-17-7-3-2-4-8-17)23(31)28-14-18-9-6-12-27-24(18)32-20-11-5-10-19(26)13-20/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeyFIUWWYAJAWGTDJ-UHFFFAOYSA-N
XLogP5.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 60553697
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
CID 46400897
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylquinoline-3-carboxamide
CID 86986167
3-(benzenesulfonylmethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]benzamide
CID 55777426
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55494360
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylsulfonylbenzamide
CID 60553727
2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide
CID 55692937
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide
CID 56755065
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide (CID 55692792) is 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is FIUWWYAJAWGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-16-21(22(25)30(29-16)15-17-7-3-2-4-8-17)23(31)28-14-18-9-6-12-27-24(18)32-20-11-5-10-19(26)13-20/h2-13H,14-15H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55692792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).