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

C16H18FN5O2 — CID 111459097

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H18FN5O2/c1-16(24,13-8-21-22(2)9-13)10-20-15(23)19-7-12-4-3-11(6-18)5-14(12)17/h3-5,8-9,24H,7,10H2,1-2H3,(H2,19,20,23)
InChIKeyMFXLZVMCELGRNM-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.14
Rot. Bonds5

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

1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111459097) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111459097
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H18FN5O2/c1-16(24,13-8-21-22(2)9-13)10-20-15(23)19-7-12-4-3-11(6-18)5-14(12)17/h3-5,8-9,24H,7,10H2,1-2H3,(H2,19,20,23)
InChIKeyMFXLZVMCELGRNM-UHFFFAOYSA-N
XLogP1.14
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
3-(4-cyanophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
CID 111458653
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
4-cyano-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1H-pyrrole-2-carboxamide
CID 111696564
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 97087851
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 97087853
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457906
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457977
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111459097) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is Cn1cc(C(C)(O)CNC(=O)NCc2ccc(C#N)cc2F)cn1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is MFXLZVMCELGRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-16(24,13-8-21-22(2)9-13)10-20-15(23)19-7-12-4-3-11(6-18)5-14(12)17/h3-5,8-9,24H,7,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 331.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111459097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).