1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C17H15FN4O — CID 68562476

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H15FN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyNBHRRTQAIWUZBO-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.54
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68562476) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68562476
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H15FN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyNBHRRTQAIWUZBO-UHFFFAOYSA-N
XLogP3.54
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68562476) is 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is O=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is NBHRRTQAIWUZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 310.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68562476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).