N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H18Cl3N5O2 — CID 171343438

IUPACN-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccnc2c(C(=O)NCc3ccccc3Cl)cnn12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-20-7-3-1-5-17(20)14-32-27(37)19-15-33-35-24(11-12-31-25(19)35)18-6-2-4-8-23(18)34-26(36)16-9-10-21(29)22(30)13-16/h1-13,15H,14H2,(H,32,37)(H,34,36)
InChIKeyQQBCOKVRNGTLFS-UHFFFAOYSA-N
MW550.83 g/mol
LogP6.54
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171343438) has the molecular formula C27H18Cl3N5O2 and a molecular weight of 550.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID171343438
Molecular FormulaC27H18Cl3N5O2
Molecular Weight550.83 g/mol
Exact Mass549.05
IUPAC NameN-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccnc2c(C(=O)NCc3ccccc3Cl)cnn12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-20-7-3-1-5-17(20)14-32-27(37)19-15-33-35-24(11-12-31-25(19)35)18-6-2-4-8-23(18)34-26(36)16-9-10-21(29)22(30)13-16/h1-13,15H,14H2,(H,32,37)(H,34,36)
InChIKeyQQBCOKVRNGTLFS-UHFFFAOYSA-N
XLogP6.54
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358868
N-butyl-7-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24716766
7-(2-chlorophenyl)-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42855250
N-[(2-chlorophenyl)methyl]-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene-5-carboxamide
CID 20886299
2-benzamido-N-[(2-chlorophenyl)methyl]benzamide
CID 9400943
3,4-dichloro-N-(2-phenylphenyl)benzamide
CID 7746275
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzamide
CID 43600909
N-[3-chloro-2-(dimethylamino)phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55972472
2-N-[(2-chlorophenyl)methyl]-4-N-phenylpyridine-2,4-dicarboxamide
CID 109086683
2-N-(2-chlorophenyl)-4-N-[(2-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085561
N-(2-benzoyl-4-chlorophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416651
N-[(3-carbamoylphenyl)methyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 60506856

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171343438) is N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccccc1-c1ccnc2c(C(=O)NCc3ccccc3Cl)cnn12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QQBCOKVRNGTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N5O2/c28-20-7-3-1-5-17(20)14-32-27(37)19-15-33-35-24(11-12-31-25(19)35)18-6-2-4-8-23(18)34-26(36)16-9-10-21(29)22(30)13-16/h1-13,15H,14H2,(H,32,37)(H,34,36).
What are the key properties of N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 550.83 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171343438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).