4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

C21H16F3N3O4 — CID 146049104

IUPAC4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)11-27-9-17(18(26-27)19(28)29)25-20(30)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-9,16H,10-11H2,(H,25,30)(H,28,29)
InChIKeyCEVBMOXYTPCPLX-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.50
Rot. Bonds5

About 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 146049104) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID146049104
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)11-27-9-17(18(26-27)19(28)29)25-20(30)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-9,16H,10-11H2,(H,25,30)(H,28,29)
InChIKeyCEVBMOXYTPCPLX-UHFFFAOYSA-N
XLogP4.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 46737340
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4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
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CID 166000513
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3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
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5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
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2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
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CID 12841540

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 146049104) is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is O=C(Nc1cn(CC(F)(F)F)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is CEVBMOXYTPCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)11-27-9-17(18(26-27)19(28)29)25-20(30)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-9,16H,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 431.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 146049104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).