7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C29H26ClN5O3 — CID 135410423

IUPAC7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl
InChIInChI=1S/C29H26ClN5O3/c1-17-9-8-10-19(15-17)33-28(36)21-16-31-35-26(20-11-4-5-12-22(20)30)25(18(2)32-27(21)35)29(37)34-23-13-6-7-14-24(23)38-3/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyMNUNBRNTBHPPCX-UHFFFAOYSA-N
MW528.01 g/mol
LogP6.03
Rot. Bonds6

About 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410423) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410423
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl
InChIInChI=1S/C29H26ClN5O3/c1-17-9-8-10-19(15-17)33-28(36)21-16-31-35-26(20-11-4-5-12-22(20)30)25(18(2)32-27(21)35)29(37)34-23-13-6-7-14-24(23)38-3/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyMNUNBRNTBHPPCX-UHFFFAOYSA-N
XLogP6.03
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410423) is 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is MNUNBRNTBHPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-17-9-8-10-19(15-17)33-28(36)21-16-31-35-26(20-11-4-5-12-22(20)30)25(18(2)32-27(21)35)29(37)34-23-13-6-7-14-24(23)38-3/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 528.01 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).