1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

C15H16FN5O — CID 99715677

IUPAC1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@H](C)NC(=O)Nc2ccc(F)cc2C#N)n[nH]1
InChIInChI=1S/C15H16FN5O/c1-9(5-13-6-10(2)20-21-13)18-15(22)19-14-4-3-12(16)7-11(14)8-17/h3-4,6-7,9H,5H2,1-2H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1
InChIKeyKYUKAFLDABPHFD-VIFPVBQESA-N
MW301.33 g/mol
LogP2.48
Rot. Bonds4

About 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (PubChem CID 99715677) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
PubChem CID99715677
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@H](C)NC(=O)Nc2ccc(F)cc2C#N)n[nH]1
InChIInChI=1S/C15H16FN5O/c1-9(5-13-6-10(2)20-21-13)18-15(22)19-14-4-3-12(16)7-11(14)8-17/h3-4,6-7,9H,5H2,1-2H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1
InChIKeyKYUKAFLDABPHFD-VIFPVBQESA-N
XLogP2.48
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(2-pyridin-4-ylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (CID 99715677) is 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is Cc1cc(C[C@H](C)NC(=O)Nc2ccc(F)cc2C#N)n[nH]1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The InChIKey is KYUKAFLDABPHFD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16FN5O/c1-9(5-13-6-10(2)20-21-13)18-15(22)19-14-4-3-12(16)7-11(14)8-17/h3-4,6-7,9H,5H2,1-2H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1.
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea has a molecular weight of 301.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is sourced from PubChem (CID 99715677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).