3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid

C25H21F3N4O3 — CID 67271408

IUPAC3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)c(F)cc2F)n(-c2cc(C(=O)O)c3ccccc3c2)n1
InChIInChI=1S/C25H21F3N4O3/c1-25(2,3)21-12-22(30-24(35)29-20-11-18(27)17(26)10-19(20)28)32(31-21)14-8-13-6-4-5-7-15(13)16(9-14)23(33)34/h4-12H,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyCFPKBLHWQLSETN-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.08
Rot. Bonds4

About 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid

3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid (PubChem CID 67271408) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid
PubChem CID67271408
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)c(F)cc2F)n(-c2cc(C(=O)O)c3ccccc3c2)n1
InChIInChI=1S/C25H21F3N4O3/c1-25(2,3)21-12-22(30-24(35)29-20-11-18(27)17(26)10-19(20)28)32(31-21)14-8-13-6-4-5-7-15(13)16(9-14)23(33)34/h4-12H,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyCFPKBLHWQLSETN-UHFFFAOYSA-N
XLogP6.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid (CID 67271408) is 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2cc(F)c(F)cc2F)n(-c2cc(C(=O)O)c3ccccc3c2)n1.
What is the InChIKey of 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is CFPKBLHWQLSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-25(2,3)21-12-22(30-24(35)29-20-11-18(27)17(26)10-19(20)28)32(31-21)14-8-13-6-4-5-7-15(13)16(9-14)23(33)34/h4-12H,1-3H3,(H,33,34)(H2,29,30,35).
What are the key properties of 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid?
3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 482.46 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 67271408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).