7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H14F3N5O4 — CID 141184006

IUPAC7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1
InChIInChI=1S/C21H14F3N5O4/c22-21(23,24)33-15-6-4-13(5-7-15)27-20(32)28-14-3-1-2-12(10-14)17-8-9-25-18-16(19(30)31)11-26-29(17)18/h1-11H,(H,30,31)(H2,27,28,32)
InChIKeyNPVSKLMPOIBMIL-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.64
Rot. Bonds5

About 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 141184006) has the molecular formula C21H14F3N5O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID141184006
Molecular FormulaC21H14F3N5O4
Molecular Weight457.37 g/mol
Exact Mass457.10
IUPAC Name7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1
InChIInChI=1S/C21H14F3N5O4/c22-21(23,24)33-15-6-4-13(5-7-15)27-20(32)28-14-3-1-2-12(10-14)17-8-9-25-18-16(19(30)31)11-26-29(17)18/h1-11H,(H,30,31)(H2,27,28,32)
InChIKeyNPVSKLMPOIBMIL-UHFFFAOYSA-N
XLogP4.64
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69132148
7-(3-methylphenyl)-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24712200
N-[3-(2-methoxyethoxy)phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55959199
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 154302331
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
CID 57281182
ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19563727
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
N-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46050163
7-[3-[acetyl(ethyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 46196965

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 141184006) is 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1.
What is the InChIKey of 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NPVSKLMPOIBMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4/c22-21(23,24)33-15-6-4-13(5-7-15)27-20(32)28-14-3-1-2-12(10-14)17-8-9-25-18-16(19(30)31)11-26-29(17)18/h1-11H,(H,30,31)(H2,27,28,32).
What are the key properties of 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 141184006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).