1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid

C20H28FN5O4 — CID 154908511

IUPAC1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid
SMILESCN1CCOCC(CNC(=O)N(C)Cc2cnn(-c3ccc(F)cc3)c2)C1.O=CO
InChIInChI=1S/C19H26FN5O2.CH2O2/c1-23-7-8-27-14-16(11-23)9-21-19(26)24(2)12-15-10-22-25(13-15)18-5-3-17(20)4-6-18;2-1-3/h3-6,10,13,16H,7-9,11-12,14H2,1-2H3,(H,21,26);1H,(H,2,3)
InChIKeyOVVRPYBKRITELU-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.43
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid

1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid (PubChem CID 154908511) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid
PubChem CID154908511
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid
SMILESCN1CCOCC(CNC(=O)N(C)Cc2cnn(-c3ccc(F)cc3)c2)C1.O=CO
InChIInChI=1S/C19H26FN5O2.CH2O2/c1-23-7-8-27-14-16(11-23)9-21-19(26)24(2)12-15-10-22-25(13-15)18-5-3-17(20)4-6-18;2-1-3/h3-6,10,13,16H,7-9,11-12,14H2,1-2H3,(H,21,26);1H,(H,2,3)
InChIKeyOVVRPYBKRITELU-UHFFFAOYSA-N
XLogP1.43
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1-methylpiperidin-2-one;formic acid
CID 154920204
3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912681
3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71935397
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 70712085
3-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 126453434
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119694754
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45179406
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
CID 94124279
(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide
CID 96577576
3-(4-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 27734751

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid?
The IUPAC name of 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid (CID 154908511) is 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid?
The canonical SMILES for 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid is CN1CCOCC(CNC(=O)N(C)Cc2cnn(-c3ccc(F)cc3)c2)C1.O=CO.
What is the InChIKey of 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid?
The InChIKey is OVVRPYBKRITELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2.CH2O2/c1-23-7-8-27-14-16(11-23)9-21-19(26)24(2)12-15-10-22-25(13-15)18-5-3-17(20)4-6-18;2-1-3/h3-6,10,13,16H,7-9,11-12,14H2,1-2H3,(H,21,26);1H,(H,2,3).
What are the key properties of 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid?
1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid has a molecular weight of 421.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid is sourced from PubChem (CID 154908511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).