3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C29H26ClN5O3 — CID 58628380

IUPAC3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCc3ccc(OC)cc3)n3ncc(-c4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-37-23-10-6-19(7-11-23)16-31-27-15-26(29(36)32-17-20-8-12-24(38-2)13-9-20)34-28-25(18-33-35(27)28)21-4-3-5-22(30)14-21/h3-15,18,31H,16-17H2,1-2H3,(H,32,36)
InChIKeyDMDBJNAFVBLSAR-UHFFFAOYSA-N
MW528.01 g/mol
LogP5.61
Rot. Bonds9

About 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628380) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628380
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCc3ccc(OC)cc3)n3ncc(-c4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-37-23-10-6-19(7-11-23)16-31-27-15-26(29(36)32-17-20-8-12-24(38-2)13-9-20)34-28-25(18-33-35(27)28)21-4-3-5-22(30)14-21/h3-15,18,31H,16-17H2,1-2H3,(H,32,36)
InChIKeyDMDBJNAFVBLSAR-UHFFFAOYSA-N
XLogP5.61
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329352
3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 126473838
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
6-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120311
N-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190354
4-chloro-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 7802633
6-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109357
2-N-[(4-methoxyphenyl)methyl]-6-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098007
6-N-(3-methoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109098040
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349168
4-[(4-chlorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109211857
N-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370347

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628380) is 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cc(NCc3ccc(OC)cc3)n3ncc(-c4cccc(Cl)c4)c3n2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is DMDBJNAFVBLSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-37-23-10-6-19(7-11-23)16-31-27-15-26(29(36)32-17-20-8-12-24(38-2)13-9-20)34-28-25(18-33-35(27)28)21-4-3-5-22(30)14-21/h3-15,18,31H,16-17H2,1-2H3,(H,32,36).
What are the key properties of 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).