[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid

C21H23FN4O2 — CID 90465263

IUPAC[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H23FN4O2/c1-13(2)25-12-18(20(24-25)15-5-7-17(22)8-6-15)16-9-10-23-19(11-16)26(14(3)4)21(27)28/h5-14H,1-4H3,(H,27,28)
InChIKeyDOFVWLIONDINIE-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.22
Rot. Bonds5

About [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid

[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid (PubChem CID 90465263) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid
PubChem CID90465263
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H23FN4O2/c1-13(2)25-12-18(20(24-25)15-5-7-17(22)8-6-15)16-9-10-23-19(11-16)26(14(3)4)21(27)28/h5-14H,1-4H3,(H,27,28)
InChIKeyDOFVWLIONDINIE-UHFFFAOYSA-N
XLogP5.22
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid?
The IUPAC name of [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid (CID 90465263) is [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)c1cc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid?
The InChIKey is DOFVWLIONDINIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13(2)25-12-18(20(24-25)15-5-7-17(22)8-6-15)16-9-10-23-19(11-16)26(14(3)4)21(27)28/h5-14H,1-4H3,(H,27,28).
What are the key properties of [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid?
[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid has a molecular weight of 382.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 90465263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).