[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid

C21H23FN4O2 — CID 90465289

IUPAC[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
SMILESCCC(C)n1cc(-c2ccnc(N(CC)C(=O)O)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O2/c1-4-14(3)26-13-18(20(24-26)15-6-8-17(22)9-7-15)16-10-11-23-19(12-16)25(5-2)21(27)28/h6-14H,4-5H2,1-3H3,(H,27,28)
InChIKeyNCJJSWHBCQRDIB-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.23
Rot. Bonds6

About [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid

[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid (PubChem CID 90465289) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
PubChem CID90465289
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
SMILESCCC(C)n1cc(-c2ccnc(N(CC)C(=O)O)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O2/c1-4-14(3)26-13-18(20(24-26)15-6-8-17(22)9-7-15)16-10-11-23-19(12-16)25(5-2)21(27)28/h6-14H,4-5H2,1-3H3,(H,27,28)
InChIKeyNCJJSWHBCQRDIB-UHFFFAOYSA-N
XLogP5.23
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The IUPAC name of [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid (CID 90465289) is [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid.
What is the SMILES notation for [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The canonical SMILES for [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid is CCC(C)n1cc(-c2ccnc(N(CC)C(=O)O)c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The InChIKey is NCJJSWHBCQRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-4-14(3)26-13-18(20(24-26)15-6-8-17(22)9-7-15)16-10-11-23-19(12-16)25(5-2)21(27)28/h6-14H,4-5H2,1-3H3,(H,27,28).
What are the key properties of [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
[4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid has a molecular weight of 382.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid is sourced from PubChem (CID 90465289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).