[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid

C10H14FN3O3 — CID 134540653

IUPAC[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid
SMILESCc1nn(C)cc1C(=O)CC(F)CNC(=O)O
InChIInChI=1S/C10H14FN3O3/c1-6-8(5-14(2)13-6)9(15)3-7(11)4-12-10(16)17/h5,7,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyOWKLPNWZUAQWPT-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.91
Rot. Bonds5

About [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid

[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid (PubChem CID 134540653) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid
PubChem CID134540653
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid
SMILESCc1nn(C)cc1C(=O)CC(F)CNC(=O)O
InChIInChI=1S/C10H14FN3O3/c1-6-8(5-14(2)13-6)9(15)3-7(11)4-12-10(16)17/h5,7,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyOWKLPNWZUAQWPT-UHFFFAOYSA-N
XLogP0.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid?
The IUPAC name of [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid (CID 134540653) is [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid.
What is the SMILES notation for [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid?
The canonical SMILES for [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid is Cc1nn(C)cc1C(=O)CC(F)CNC(=O)O.
What is the InChIKey of [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid?
The InChIKey is OWKLPNWZUAQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O3/c1-6-8(5-14(2)13-6)9(15)3-7(11)4-12-10(16)17/h5,7,12H,3-4H2,1-2H3,(H,16,17).
What are the key properties of [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid?
[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid has a molecular weight of 243.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid is sourced from PubChem (CID 134540653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).