1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C14H16ClFN4O2 — CID 111458897

IUPAC1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)Nc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C14H16ClFN4O2/c1-14(22,9-6-18-20(2)7-9)8-17-13(21)19-12-4-3-10(16)5-11(12)15/h3-7,22H,8H2,1-2H3,(H2,17,19,21)
InChIKeySHIYANSAECHKQB-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.24
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111458897) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111458897
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)Nc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C14H16ClFN4O2/c1-14(22,9-6-18-20(2)7-9)8-17-13(21)19-12-4-3-10(16)5-11(12)15/h3-7,22H,8H2,1-2H3,(H2,17,19,21)
InChIKeySHIYANSAECHKQB-UHFFFAOYSA-N
XLogP2.24
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458903
1-(3-chlorophenyl)-3-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 96508358
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide
CID 97239456
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457977
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111458897) is 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is Cn1cc(C(C)(O)CNC(=O)Nc2ccc(F)cc2Cl)cn1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is SHIYANSAECHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-14(22,9-6-18-20(2)7-9)8-17-13(21)19-12-4-3-10(16)5-11(12)15/h3-7,22H,8H2,1-2H3,(H2,17,19,21).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 326.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111458897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).