2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C20H19FN4O3 — CID 67606760

IUPAC2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C20H19FN4O3/c1-12-18(11-19(26)27)13(2)25(24-12)17-5-3-4-16(10-17)23-20(28)22-15-8-6-14(21)7-9-15/h3-10H,11H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyAUJSRKOTBUORHJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.90
Rot. Bonds5

About 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 67606760) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID67606760
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C20H19FN4O3/c1-12-18(11-19(26)27)13(2)25(24-12)17-5-3-4-16(10-17)23-20(28)22-15-8-6-14(21)7-9-15/h3-10H,11H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyAUJSRKOTBUORHJ-UHFFFAOYSA-N
XLogP3.90
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 67606760) is 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is AUJSRKOTBUORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-12-18(11-19(26)27)13(2)25(24-12)17-5-3-4-16(10-17)23-20(28)22-15-8-6-14(21)7-9-15/h3-10H,11H2,1-2H3,(H,26,27)(H2,22,23,28).
What are the key properties of 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 382.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67606760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).