7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16BrCl2N9O — CID 19468554

IUPAC7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)nn23)n1
InChIInChI=1S/C21H16BrCl2N9O/c1-2-31-10-13(22)19(29-31)17-5-6-25-18-8-16(28-33(17)18)20(34)27-21-26-11-32(30-21)9-12-3-4-14(23)15(24)7-12/h3-8,10-11H,2,9H2,1H3,(H,27,30,34)
InChIKeyZSVKLUPBJCAAII-UHFFFAOYSA-N
MW561.23 g/mol
LogP4.57
Rot. Bonds6

About 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468554) has the molecular formula C21H16BrCl2N9O and a molecular weight of 561.23 g/mol. Its IUPAC name is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19468554
Molecular FormulaC21H16BrCl2N9O
Molecular Weight561.23 g/mol
Exact Mass559.00
IUPAC Name7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)nn23)n1
InChIInChI=1S/C21H16BrCl2N9O/c1-2-31-10-13(22)19(29-31)17-5-6-25-18-8-16(28-33(17)18)20(34)27-21-26-11-32(30-21)9-12-3-4-14(23)15(24)7-12/h3-8,10-11H,2,9H2,1H3,(H,27,30,34)
InChIKeyZSVKLUPBJCAAII-UHFFFAOYSA-N
XLogP4.57
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468518
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468548
[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441788
7-(4-bromo-1-ethylpyrazol-3-yl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468626
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468542
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468479
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468440
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468432
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468573
dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468354
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468501
7-(4-bromo-1-ethylpyrazol-3-yl)-N-prop-2-enylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468380

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468554) is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)nn23)n1.
What is the InChIKey of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZSVKLUPBJCAAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2N9O/c1-2-31-10-13(22)19(29-31)17-5-6-25-18-8-16(28-33(17)18)20(34)27-21-26-11-32(30-21)9-12-3-4-14(23)15(24)7-12/h3-8,10-11H,2,9H2,1H3,(H,27,30,34).
What are the key properties of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 561.23 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).