3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid

C22H18F3N3O6 — CID 117075583

IUPAC3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C20H17N3O4.C2HF3O2/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15;3-2(4,5)1(6)7/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26);(H,6,7)
InChIKeyKFYGELYETWHDRN-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.60
Rot. Bonds4

About 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 117075583) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID117075583
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C20H17N3O4.C2HF3O2/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15;3-2(4,5)1(6)7/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26);(H,6,7)
InChIKeyKFYGELYETWHDRN-UHFFFAOYSA-N
XLogP3.60
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 117075583) is 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.
What is the InChIKey of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KFYGELYETWHDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4.C2HF3O2/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15;3-2(4,5)1(6)7/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26);(H,6,7).
What are the key properties of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 477.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).