1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

C16H13F2N5O — CID 86856255

IUPAC1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(F)c1F
InChIInChI=1S/C16H13F2N5O/c17-12-3-1-4-13(15(12)18)22-16(24)20-10-11-5-7-19-14(9-11)23-8-2-6-21-23/h1-9H,10H2,(H2,20,22,24)
InChIKeyVGJULXJAIIDOBN-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.87
Rot. Bonds4

About 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (PubChem CID 86856255) has the molecular formula C16H13F2N5O and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
PubChem CID86856255
Molecular FormulaC16H13F2N5O
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(F)c1F
InChIInChI=1S/C16H13F2N5O/c17-12-3-1-4-13(15(12)18)22-16(24)20-10-11-5-7-19-14(9-11)23-8-2-6-21-23/h1-9H,10H2,(H2,20,22,24)
InChIKeyVGJULXJAIIDOBN-UHFFFAOYSA-N
XLogP2.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886018
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 51115206
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512
1-(4-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886002
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55698921
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164
1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55696253
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651507
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 168892575
1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56699143
1-(2-phenylcyclopropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168955827
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55743443

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (CID 86856255) is 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is VGJULXJAIIDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O/c17-12-3-1-4-13(15(12)18)22-16(24)20-10-11-5-7-19-14(9-11)23-8-2-6-21-23/h1-9H,10H2,(H2,20,22,24).
What are the key properties of 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 329.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 86856255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).