1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea

C17H20ClFN4O — CID 121494478

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C17H20ClFN4O/c18-15-4-1-5-16(19)14(15)12-23(13-6-7-13)17(24)20-8-2-10-22-11-3-9-21-22/h1,3-5,9,11,13H,2,6-8,10,12H2,(H,20,24)
InChIKeySTNFHVHAQPYFTM-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.44
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea

1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 121494478) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID121494478
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C17H20ClFN4O/c18-15-4-1-5-16(19)14(15)12-23(13-6-7-13)17(24)20-8-2-10-22-11-3-9-21-22/h1,3-5,9,11,13H,2,6-8,10,12H2,(H,20,24)
InChIKeySTNFHVHAQPYFTM-UHFFFAOYSA-N
XLogP3.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
1-cyclopropyl-1-[(2,6-difluorophenyl)methyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 99829618
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylimidazole-1-carboxamide
CID 112722748
1-benzyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyrazole-4-carboxamide
CID 46632706
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-pyridin-3-yloxypropyl)urea
CID 121499125
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37392691
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methoxypyridine-3-carboxamide
CID 134003236
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
CID 125445097
N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 51315143
3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
CID 56516235

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea (CID 121494478) is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea is O=C(NCCCn1cccn1)N(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is STNFHVHAQPYFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c18-15-4-1-5-16(19)14(15)12-23(13-6-7-13)17(24)20-8-2-10-22-11-3-9-21-22/h1,3-5,9,11,13H,2,6-8,10,12H2,(H,20,24).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea?
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 350.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 121494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).