4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C23H23FN4O3 — CID 66610685

IUPAC4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccccc1F
InChIInChI=1S/C23H23FN4O3/c24-19-3-1-2-4-21(19)26-23(31)25-17-9-5-15(6-10-17)20-13-14-28(27-20)18-11-7-16(8-12-18)22(29)30/h1-6,9-10,13-14,16,18H,7-8,11-12H2,(H,29,30)(H2,25,26,31)
InChIKeyPQMDJYCQCDQJSR-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.15
Rot. Bonds5

About 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66610685) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66610685
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccccc1F
InChIInChI=1S/C23H23FN4O3/c24-19-3-1-2-4-21(19)26-23(31)25-17-9-5-15(6-10-17)20-13-14-28(27-20)18-11-7-16(8-12-18)22(29)30/h1-6,9-10,13-14,16,18H,7-8,11-12H2,(H,29,30)(H2,25,26,31)
InChIKeyPQMDJYCQCDQJSR-UHFFFAOYSA-N
XLogP5.15
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 66610685) is 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccccc1F.
What is the InChIKey of 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PQMDJYCQCDQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-19-3-1-2-4-21(19)26-23(31)25-17-9-5-15(6-10-17)20-13-14-28(27-20)18-11-7-16(8-12-18)22(29)30/h1-6,9-10,13-14,16,18H,7-8,11-12H2,(H,29,30)(H2,25,26,31).
What are the key properties of 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66610685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).