1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea

C22H20FN5O — CID 22580597

IUPAC1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccccc1F
InChIInChI=1S/C22H20FN5O/c1-16-18(15-24-22(29)25-20-12-6-5-11-19(20)23)21(27-13-7-8-14-27)28(26-16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H2,24,25,29)
InChIKeyYTHQYJPYPHFABJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.43
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea

1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea (PubChem CID 22580597) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
PubChem CID22580597
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccccc1F
InChIInChI=1S/C22H20FN5O/c1-16-18(15-24-22(29)25-20-12-6-5-11-19(20)23)21(27-13-7-8-14-27)28(26-16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H2,24,25,29)
InChIKeyYTHQYJPYPHFABJ-UHFFFAOYSA-N
XLogP4.43
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea (CID 22580597) is 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea is Cc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The InChIKey is YTHQYJPYPHFABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-16-18(15-24-22(29)25-20-12-6-5-11-19(20)23)21(27-13-7-8-14-27)28(26-16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H2,24,25,29).
What are the key properties of 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea has a molecular weight of 389.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 22580597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).