N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

C22H25N5O2 — CID 53100604

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ncn(C)c(=O)c32)cc1
InChIInChI=1S/C22H25N5O2/c1-15-8-10-17(11-9-15)27-20-18(24-14-26(2)22(20)29)19(25-27)21(28)23-13-12-16-6-4-3-5-7-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,23,28)
InChIKeyOBJVJONBDFMOJS-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.05
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (PubChem CID 53100604) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
PubChem CID53100604
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ncn(C)c(=O)c32)cc1
InChIInChI=1S/C22H25N5O2/c1-15-8-10-17(11-9-15)27-20-18(24-14-26(2)22(20)29)19(25-27)21(28)23-13-12-16-6-4-3-5-7-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,23,28)
InChIKeyOBJVJONBDFMOJS-UHFFFAOYSA-N
XLogP3.05
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53100647
6-methyl-1-(4-methylphenyl)-7-oxo-N-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53100637
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883136
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776284
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9118962
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dimethyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)propanamide
CID 92898875
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxypyridine-2-carboxamide
CID 113229799
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethyl-5-oxo-1,2-oxazole-4-carboxamide
CID 110680939

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (CID 53100604) is N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ncn(C)c(=O)c32)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The InChIKey is OBJVJONBDFMOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-8-10-17(11-9-15)27-20-18(24-14-26(2)22(20)29)19(25-27)21(28)23-13-12-16-6-4-3-5-7-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 53100604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).