N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide

C35H45N7O3 — CID 139647332

IUPACN-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESCCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)NCCO)CCCCC1
InChIInChI=1S/C35H45N7O3/c1-2-3-5-13-30-29(24-25-15-17-26(18-16-25)27-11-6-7-12-28(27)32-37-39-40-38-32)33(44)42-31(14-10-22-41(30)42)35(19-8-4-9-20-35)34(45)36-21-23-43/h6-7,11-12,15-18,31,43H,2-5,8-10,13-14,19-24H2,1H3,(H,36,45)(H,37,38,39,40)
InChIKeyQWYVJSCSAGLXIT-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.21
Rot. Bonds12

About N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide

N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide (PubChem CID 139647332) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
PubChem CID139647332
Molecular FormulaC35H45N7O3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC NameN-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESCCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)NCCO)CCCCC1
InChIInChI=1S/C35H45N7O3/c1-2-3-5-13-30-29(24-25-15-17-26(18-16-25)27-11-6-7-12-28(27)32-37-39-40-38-32)33(44)42-31(14-10-22-41(30)42)35(19-8-4-9-20-35)34(45)36-21-23-43/h6-7,11-12,15-18,31,43H,2-5,8-10,13-14,19-24H2,1H3,(H,36,45)(H,37,38,39,40)
InChIKeyQWYVJSCSAGLXIT-UHFFFAOYSA-N
XLogP5.21
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 54380053
1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid
CID 67815361
N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
CID 67840476
ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate
CID 67840446
ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate
CID 54253587
13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one
CID 54023479
N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide
CID 67840419
1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 54332669
methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate
CID 139647322
3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67840700
1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 139647327
3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid
CID 139647323

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide (CID 139647332) is N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide is CCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)NCCO)CCCCC1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide?
The InChIKey is QWYVJSCSAGLXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-2-3-5-13-30-29(24-25-15-17-26(18-16-25)27-11-6-7-12-28(27)32-37-39-40-38-32)33(44)42-31(14-10-22-41(30)42)35(19-8-4-9-20-35)34(45)36-21-23-43/h6-7,11-12,15-18,31,43H,2-5,8-10,13-14,19-24H2,1H3,(H,36,45)(H,37,38,39,40).
What are the key properties of N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide?
N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 611.79 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 139647332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).