N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide

C27H30ClN5O2 — CID 137444040

IUPACN-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide
SMILESCCCCC1CN(Cc2ccc(/C=N/C)cc2)C(=O)c2cc(-c3ccc(Cl)cc3NC(C)=O)nn21
InChIInChI=1S/C27H30ClN5O2/c1-4-5-6-22-17-32(16-20-9-7-19(8-10-20)15-29-3)27(35)26-14-25(31-33(22)26)23-12-11-21(28)13-24(23)30-18(2)34/h7-15,22H,4-6,16-17H2,1-3H3,(H,30,34)/b29-15+
InChIKeyLURSRWCOJPWWNC-WKULSOCRSA-N
MW492.02 g/mol
LogP5.60
Rot. Bonds8

About N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide

N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide (PubChem CID 137444040) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide
PubChem CID137444040
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC NameN-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide
SMILESCCCCC1CN(Cc2ccc(/C=N/C)cc2)C(=O)c2cc(-c3ccc(Cl)cc3NC(C)=O)nn21
InChIInChI=1S/C27H30ClN5O2/c1-4-5-6-22-17-32(16-20-9-7-19(8-10-20)15-29-3)27(35)26-14-25(31-33(22)26)23-12-11-21(28)13-24(23)30-18(2)34/h7-15,22H,4-6,16-17H2,1-3H3,(H,30,34)/b29-15+
InChIKeyLURSRWCOJPWWNC-WKULSOCRSA-N
XLogP5.60
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 137444037
2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(2-oxo-1H-pyridin-4-yl)methyl]acetamide
CID 137444176
2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide
CID 137444056
2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
CID 144910524
4-[[2-(4-methylphenyl)-4-oxo-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910112
4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid
CID 157158111
2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid
CID 137444106
4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910451
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
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-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086344
N-(2-acetamido-5-chlorophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 47086337

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide?
The IUPAC name of 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) is N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide.
What is the SMILES notation for N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide?
The canonical SMILES for N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide is CCCCC1CN(Cc2ccc(/C=N/C)cc2)C(=O)c2cc(-c3ccc(Cl)cc3NC(C)=O)nn21.
What is the InChIKey of N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide?
The InChIKey is LURSRWCOJPWWNC-WKULSOCRSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-4-5-6-22-17-32(16-20-9-7-19(8-10-20)15-29-3)27(35)26-14-25(31-33(22)26)23-12-11-21(28)13-24(23)30-18(2)34/h7-15,22H,4-6,16-17H2,1-3H3,(H,30,34)/b29-15+.
What are the key properties of N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide?
N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-butyl-5-[[4-(methyliminomethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-chlorophenyl]acetamide is sourced from PubChem (CID 137444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).