N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16BrF3N6O2 — CID 19408777

IUPACN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H16BrF3N6O2/c22-13-3-5-15(6-4-13)33-11-30-10-14(9-26-30)27-20(32)17-8-19-28-16(12-1-2-12)7-18(21(23,24)25)31(19)29-17/h3-10,12H,1-2,11H2,(H,27,32)
InChIKeyTZQNKTNPLIABHA-UHFFFAOYSA-N
MW521.30 g/mol
LogP4.87
Rot. Bonds6

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19408777) has the molecular formula C21H16BrF3N6O2 and a molecular weight of 521.30 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19408777
Molecular FormulaC21H16BrF3N6O2
Molecular Weight521.30 g/mol
Exact Mass520.05
IUPAC NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H16BrF3N6O2/c22-13-3-5-15(6-4-13)33-11-30-10-14(9-26-30)27-20(32)17-8-19-28-16(12-1-2-12)7-18(21(23,24)25)31(19)29-17/h3-10,12H,1-2,11H2,(H,27,32)
InChIKeyTZQNKTNPLIABHA-UHFFFAOYSA-N
XLogP4.87
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.30
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-N-(4-ethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447376
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19408659
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19404103
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522024
5-cyclopropyl-N-[1-(methoxymethyl)pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19451430
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19408661
methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]acetate
CID 19447457
N-(1-benzyl-1,2,4-triazol-3-yl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447477
N-[1-(methoxymethyl)pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453795
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287087
5-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19290645
5-cyclopropyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447499

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19408777) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is TZQNKTNPLIABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N6O2/c22-13-3-5-15(6-4-13)33-11-30-10-14(9-26-30)27-20(32)17-8-19-28-16(12-1-2-12)7-18(21(23,24)25)31(19)29-17/h3-10,12H,1-2,11H2,(H,27,32).
What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 521.30 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19408777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).