3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159696490) has the molecular formula C71H54Br4Cl2N20OS and a molecular weight of 1625.94 g/mol. Its IUPAC name is 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name	3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID	159696490
Molecular Formula	C71H54Br4Cl2N20OS
Molecular Weight	1625.94 g/mol
Exact Mass	1620.06
IUPAC Name	3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILES	Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12.Cc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.Clc1cccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)c1Cl.[O-][n+]1cccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c1
InChI	InChI=1S/C19H16BrN5.C18H12BrCl2N5.C18H14BrN5O.C16H12BrN5S/c1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25;19-13-10-24-26-16(23-9-11-3-2-6-22-8-11)7-15(25-18(13)26)12-4-1-5-14(20)17(12)21;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h2-10,12,22H,11H2,1H3;1-8,10,23H,9H2;1-9,11-12,20H,10H2;1-8,10,19H,9H2
InChIKey	MXBOZZVWAHITHF-UHFFFAOYSA-N
XLogP	17.58
TPSA	234.49 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	16
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.94
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 159696490) is 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12.Cc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.Clc1cccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)c1Cl.[O-][n+]1cccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is MXBOZZVWAHITHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5.C18H12BrCl2N5.C18H14BrN5O.C16H12BrN5S/c1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25;19-13-10-24-26-16(23-9-11-3-2-6-22-8-11)7-15(25-18(13)26)12-4-1-5-14(20)17(12)21;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h2-10,12,22H,11H2,1H3;1-8,10,23H,9H2;1-9,11-12,20H,10H2;1-8,10,19H,9H2.

What are the key properties of 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

Where does this data come from?

All data for 3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159696490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).