1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea

C26H27N5O2 — CID 137444105

IUPAC1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea
SMILESC#Cc1ccc(CN2CC(C)n3nc(-c4ccc(C)cc4N(C)C(=O)NC)cc3C2=O)cc1
InChIInChI=1S/C26H27N5O2/c1-6-19-8-10-20(11-9-19)16-30-15-18(3)31-24(25(30)32)14-22(28-31)21-12-7-17(2)13-23(21)29(5)26(33)27-4/h1,7-14,18H,15-16H2,2-5H3,(H,27,33)
InChIKeyWVOUODKFSLNAEN-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.83
Rot. Bonds4

About 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea

1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea (PubChem CID 137444105) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea
PubChem CID137444105
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea
SMILESC#Cc1ccc(CN2CC(C)n3nc(-c4ccc(C)cc4N(C)C(=O)NC)cc3C2=O)cc1
InChIInChI=1S/C26H27N5O2/c1-6-19-8-10-20(11-9-19)16-30-15-18(3)31-24(25(30)32)14-22(28-31)21-12-7-17(2)13-23(21)29(5)26(33)27-4/h1,7-14,18H,15-16H2,2-5H3,(H,27,33)
InChIKeyWVOUODKFSLNAEN-UHFFFAOYSA-N
XLogP3.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[5-methyl-2-[7-methyl-4-oxo-5-[(propanoylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]phenyl]carbamate
CID 145264797
4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910451
N-[[2-[4-cyano-2-(methylamino)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 145264689
N-[[(7S)-2-[4-cyano-2-(cyclopropanecarbonylamino)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]-1-methylpyrrolidine-3-carboxamide
CID 145264661
4-[[2-(4-methylphenyl)-4-oxo-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910112
N-[2-[(7S)-5-[[[3-amino-2-(methyliminomethyl)prop-2-enoyl]amino]methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]cyclopropanecarboxamide
CID 145264623
N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide
CID 137444040
2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid
CID 158201244
N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42855084
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839
N-[3-(dimethylamino)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78781061
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049665

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea?
The IUPAC name of 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea (CID 137444105) is 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea is C#Cc1ccc(CN2CC(C)n3nc(-c4ccc(C)cc4N(C)C(=O)NC)cc3C2=O)cc1.
What is the InChIKey of 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea?
The InChIKey is WVOUODKFSLNAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-6-19-8-10-20(11-9-19)16-30-15-18(3)31-24(25(30)32)14-22(28-31)21-12-7-17(2)13-23(21)29(5)26(33)27-4/h1,7-14,18H,15-16H2,2-5H3,(H,27,33).
What are the key properties of 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea?
1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea has a molecular weight of 441.54 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea is sourced from PubChem (CID 137444105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).