3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

C16H21FN4O2 — CID 75521776

IUPAC3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCc1cc(NC(=O)N(CCO)C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O2/c1-11(2)20(8-9-22)16(23)18-15-10-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11,22H,8-9H2,1-3H3,(H,18,19,23)
InChIKeyHNXQFULVXGEUSR-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.55
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (PubChem CID 75521776) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
PubChem CID75521776
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCc1cc(NC(=O)N(CCO)C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O2/c1-11(2)20(8-9-22)16(23)18-15-10-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11,22H,8-9H2,1-3H3,(H,18,19,23)
InChIKeyHNXQFULVXGEUSR-UHFFFAOYSA-N
XLogP2.55
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (CID 75521776) is 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is Cc1cc(NC(=O)N(CCO)C(C)C)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The InChIKey is HNXQFULVXGEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-11(2)20(8-9-22)16(23)18-15-10-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11,22H,8-9H2,1-3H3,(H,18,19,23).
What are the key properties of 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea has a molecular weight of 320.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is sourced from PubChem (CID 75521776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).