5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile

C30H21N7O2 — CID 137297210

IUPAC5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1ccc(-c2c(Nc3cnc(C#N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H21N7O2/c1-39-23-14-12-20(13-15-23)26-28(34-24-18-32-22(16-31)17-33-24)35-29-25(19-8-4-2-5-9-19)27(36-37(29)30(26)38)21-10-6-3-7-11-21/h2-15,17-18,35H,1H3,(H,33,34)
InChIKeyBUOPTNPRXJKXOY-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.44
Rot. Bonds6

About 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile

5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile (PubChem CID 137297210) has the molecular formula C30H21N7O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile
PubChem CID137297210
Molecular FormulaC30H21N7O2
Molecular Weight511.55 g/mol
Exact Mass511.18
IUPAC Name5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1ccc(-c2c(Nc3cnc(C#N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H21N7O2/c1-39-23-14-12-20(13-15-23)26-28(34-24-18-32-22(16-31)17-33-24)35-29-25(19-8-4-2-5-9-19)27(36-37(29)30(26)38)21-10-6-3-7-11-21/h2-15,17-18,35H,1H3,(H,33,34)
InChIKeyBUOPTNPRXJKXOY-UHFFFAOYSA-N
XLogP5.44
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740608
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 126740610
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
CID 126740618
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740626
2-[4-(4-methoxyphenyl)-5-phenyltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 134132859
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307447
ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate
CID 137297511
N-(2-(4-methoxyphenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)benzamide
CID 44427587
N-(2-(4-methoxyphenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)-2-phenylacetamide
CID 44427590
N-(2-(4-methoxyphenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)-2,2-diphenylacetamide
CID 44427594
N-(2,5-diphenylpyrazolo[4,3-d]pyrimidin-7-yl)-4-methoxybenzamide
CID 71601932

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile (CID 137297210) is 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile is COc1ccc(-c2c(Nc3cnc(C#N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is BUOPTNPRXJKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N7O2/c1-39-23-14-12-20(13-15-23)26-28(34-24-18-32-22(16-31)17-33-24)35-29-25(19-8-4-2-5-9-19)27(36-37(29)30(26)38)21-10-6-3-7-11-21/h2-15,17-18,35H,1H3,(H,33,34).
What are the key properties of 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile?
5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 511.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 137297210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).