N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

C36H35Br2Cl2N9 — CID 157064008

IUPACN-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H15BrClN5.C15H14BrClN4.C2H6/c20-15-11-24-26-18(23-10-12-4-3-5-13(22)8-12)9-17(25-19(15)26)14-6-1-2-7-16(14)21;1-2-7-18-14-8-13(10-5-3-4-6-12(10)17)20-15-11(16)9-19-21(14)15;1-2/h1-9,11,23H,10,22H2;3-6,8-9,18H,2,7H2,1H3;1-2H3
InChIKeyABQUHDLMJJCDND-UHFFFAOYSA-N
MW824.45 g/mol
LogP10.67
Rot. Bonds8

About N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 157064008) has the molecular formula C36H35Br2Cl2N9 and a molecular weight of 824.45 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
PubChem CID157064008
Molecular FormulaC36H35Br2Cl2N9
Molecular Weight824.45 g/mol
Exact Mass821.08
IUPAC NameN-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H15BrClN5.C15H14BrClN4.C2H6/c20-15-11-24-26-18(23-10-12-4-3-5-13(22)8-12)9-17(25-19(15)26)14-6-1-2-7-16(14)21;1-2-7-18-14-8-13(10-5-3-4-6-12(10)17)20-15-11(16)9-19-21(14)15;1-2/h1-9,11,23H,10,22H2;3-6,8-9,18H,2,7H2,1H3;1-2H3
InChIKeyABQUHDLMJJCDND-UHFFFAOYSA-N
XLogP10.67
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.45
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 21066087
6-N-[(2-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168269148
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16449863
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749
3-bromo-5-(2-chlorophenyl)-N-cyclopropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066955
3-bromo-5-(2-chlorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066960
3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066962
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-(6-(4-Chlorobenzylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159711
8-(5-chloro-3-pyridinyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607816
8-(2-chlorophenyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145961243
8-(4-chlorophenyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145961774

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 157064008) is N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is CC.CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The InChIKey is ABQUHDLMJJCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5.C15H14BrClN4.C2H6/c20-15-11-24-26-18(23-10-12-4-3-5-13(22)8-12)9-17(25-19(15)26)14-6-1-2-7-16(14)21;1-2-7-18-14-8-13(10-5-3-4-6-12(10)17)20-15-11(16)9-19-21(14)15;1-2/h1-9,11,23H,10,22H2;3-6,8-9,18H,2,7H2,1H3;1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 824.45 g/mol, XLogP of 10.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 157064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).