1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C14H14FN5O — CID 71869958

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C14H14FN5O/c1-20-9-11(7-19-20)6-17-14(21)18-8-12-4-10(5-16)2-3-13(12)15/h2-4,7,9H,6,8H2,1H3,(H2,17,18,21)
InChIKeySSBOLYUTJHUZCM-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.43
Rot. Bonds4

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 71869958) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID71869958
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C14H14FN5O/c1-20-9-11(7-19-20)6-17-14(21)18-8-12-4-10(5-16)2-3-13(12)15/h2-4,7,9H,6,8H2,1H3,(H2,17,18,21)
InChIKeySSBOLYUTJHUZCM-UHFFFAOYSA-N
XLogP1.43
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(5-phenylpentyl)pyrazole-1-carboxamide
CID 118526497
4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide
CID 118526846
4-cyano-N-(3-phenylpropyl)pyrazole-1-carboxamide
CID 118526979
4-methyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 118709050
1-[(1-Benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea
CID 27517710
1-(2-Fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47032421
1-[(4-Cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 47043503
3-[[1-(4-Methylpyrazol-1-yl)propan-2-ylamino]methyl]benzonitrile
CID 53568002
4-Fluoro-3-[[1-(4-methylpyrazol-1-yl)propan-2-ylamino]methyl]benzonitrile
CID 53575802
3-[[2-(4-Methylpyrazol-1-yl)ethylamino]methyl]benzonitrile
CID 53615704
4-Fluoro-3-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]benzonitrile
CID 53624496
3-Fluoro-4-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]benzonitrile
CID 53625026

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 71869958) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)NCc2cc(C#N)ccc2F)cn1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is SSBOLYUTJHUZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-20-9-11(7-19-20)6-17-14(21)18-8-12-4-10(5-16)2-3-13(12)15/h2-4,7,9H,6,8H2,1H3,(H2,17,18,21).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 287.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 71869958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).