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

C21H14F3N5O3 — CID 141183994

IUPAC7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)13-4-2-6-15(10-13)28-20(32)27-14-5-1-3-12(9-14)17-7-8-25-18-16(19(30)31)11-26-29(17)18/h1-11H,(H,30,31)(H2,27,28,32)
InChIKeyZBMKNHSFJOMUQR-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.76
Rot. Bonds4

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

7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 141183994) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID141183994
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)13-4-2-6-15(10-13)28-20(32)27-14-5-1-3-12(9-14)17-7-8-25-18-16(19(30)31)11-26-29(17)18/h1-11H,(H,30,31)(H2,27,28,32)
InChIKeyZBMKNHSFJOMUQR-UHFFFAOYSA-N
XLogP4.76
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141184006
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46883714
7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 11149552
1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69132148
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N'-hydroxy-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 2741018
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969483
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
1-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
CID 23329841

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 141183994) is 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZBMKNHSFJOMUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c22-21(23,24)13-4-2-6-15(10-13)28-20(32)27-14-5-1-3-12(9-14)17-7-8-25-18-16(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-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 441.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 141183994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).