1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid

C26H30FN5O3 — CID 67091949

IUPAC1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O3/c1-2-23(29-26(34)35)20-9-13-31(14-10-20)25(33)17-32-22(15-18-3-5-21(27)6-4-18)16-24(30-32)19-7-11-28-12-8-19/h3-8,11-12,16,20,23,29H,2,9-10,13-15,17H2,1H3,(H,34,35)
InChIKeyFWDYTQULVQBGFA-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.96
Rot. Bonds8

About 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid (PubChem CID 67091949) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid.

Molecular Properties

Compound Name1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid
PubChem CID67091949
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O3/c1-2-23(29-26(34)35)20-9-13-31(14-10-20)25(33)17-32-22(15-18-3-5-21(27)6-4-18)16-24(30-32)19-7-11-28-12-8-19/h3-8,11-12,16,20,23,29H,2,9-10,13-15,17H2,1H3,(H,34,35)
InChIKeyFWDYTQULVQBGFA-UHFFFAOYSA-N
XLogP3.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid?
The IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid (CID 67091949) is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid.
What is the SMILES notation for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid?
The canonical SMILES for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid is CCC(NC(=O)O)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid?
The InChIKey is FWDYTQULVQBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-2-23(29-26(34)35)20-9-13-31(14-10-20)25(33)17-32-22(15-18-3-5-21(27)6-4-18)16-24(30-32)19-7-11-28-12-8-19/h3-8,11-12,16,20,23,29H,2,9-10,13-15,17H2,1H3,(H,34,35).
What are the key properties of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid?
1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid has a molecular weight of 479.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]propylcarbamic acid is sourced from PubChem (CID 67091949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).