N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide

C25H24FN3O2S — CID 51069208

IUPACN-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C25H24FN3O2S/c1-17(2)29(24(30)22-10-7-15-32-22)16-21-23(18-8-5-4-6-9-18)27-28(3)25(21)31-20-13-11-19(26)12-14-20/h4-15,17H,16H2,1-3H3
InChIKeyRVQZBSJYVIMGIJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.13
Rot. Bonds7

About N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide

N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide (PubChem CID 51069208) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
PubChem CID51069208
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C25H24FN3O2S/c1-17(2)29(24(30)22-10-7-15-32-22)16-21-23(18-8-5-4-6-9-18)27-28(3)25(21)31-20-13-11-19(26)12-14-20/h4-15,17H,16H2,1-3H3
InChIKeyRVQZBSJYVIMGIJ-UHFFFAOYSA-N
XLogP6.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea
CID 51069865
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 46028400
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 93223015
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93219768
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46026543
N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 51069199
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-propylbenzamide
CID 51069649
(2S)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219837

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide (CID 51069208) is N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide is CC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(=O)c1cccs1.
What is the InChIKey of N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide?
The InChIKey is RVQZBSJYVIMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-17(2)29(24(30)22-10-7-15-32-22)16-21-23(18-8-5-4-6-9-18)27-28(3)25(21)31-20-13-11-19(26)12-14-20/h4-15,17H,16H2,1-3H3.
What are the key properties of N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide?
N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 51069208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).