N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H14BrFN6OS — CID 19392673

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C21H14BrFN6OS/c22-16-12-28(11-13-3-5-14(23)6-4-13)27-19(16)26-21(30)15-10-25-29-17(7-8-24-20(15)29)18-2-1-9-31-18/h1-10,12H,11H2,(H,26,27,30)
InChIKeyYUFSQSNMVBNGED-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.86
Rot. Bonds5

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19392673) has the molecular formula C21H14BrFN6OS and a molecular weight of 497.35 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19392673
Molecular FormulaC21H14BrFN6OS
Molecular Weight497.35 g/mol
Exact Mass496.01
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C21H14BrFN6OS/c22-16-12-28(11-13-3-5-14(23)6-4-13)27-19(16)26-21(30)15-10-25-29-17(7-8-24-20(15)29)18-2-1-9-31-18/h1-10,12H,11H2,(H,26,27,30)
InChIKeyYUFSQSNMVBNGED-UHFFFAOYSA-N
XLogP4.86
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19403252
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19286060
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416648
N-(3-chloro-2-methylphenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416628
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19333033
N-(2-cyanophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416757
7-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416507
7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 7016450
N-(2-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416752
N-(2-benzoyl-4-chlorophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416651

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19392673) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1cnn2c(-c3cccs3)ccnc12.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YUFSQSNMVBNGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6OS/c22-16-12-28(11-13-3-5-14(23)6-4-13)27-19(16)26-21(30)15-10-25-29-17(7-8-24-20(15)29)18-2-1-9-31-18/h1-10,12H,11H2,(H,26,27,30).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 497.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19392673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).