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

C34H43N7O3 — CID 54380053

IUPAC1-[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
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)NCCO)CCCCC1)CCC2
InChIInChI=1S/C34H43N7O3/c1-2-3-12-29-28(23-24-14-16-25(17-15-24)26-10-5-6-11-27(26)31-36-38-39-37-31)32(43)40-21-9-13-30(41(29)40)34(18-7-4-8-19-34)33(44)35-20-22-42/h5-6,10-11,14-17,30,42H,2-4,7-9,12-13,18-23H2,1H3,(H,35,44)(H,36,37,38,39)
InChIKeyUZGRLCQQYSHDEK-UHFFFAOYSA-N
MW597.76 g/mol
LogP4.82
Rot. Bonds11

About 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

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 (PubChem CID 54380053) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID54380053
Molecular FormulaC34H43N7O3
Molecular Weight597.76 g/mol
Exact Mass597.34
IUPAC Name1-[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
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)NCCO)CCCCC1)CCC2
InChIInChI=1S/C34H43N7O3/c1-2-3-12-29-28(23-24-14-16-25(17-15-24)26-10-5-6-11-27(26)31-36-38-39-37-31)32(43)40-21-9-13-30(41(29)40)34(18-7-4-8-19-34)33(44)35-20-22-42/h5-6,10-11,14-17,30,42H,2-4,7-9,12-13,18-23H2,1H3,(H,35,44)(H,36,37,38,39)
InChIKeyUZGRLCQQYSHDEK-UHFFFAOYSA-N
XLogP4.82
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)NCCO)CCCCC1)CCC2.
What is the InChIKey of 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?
The InChIKey is UZGRLCQQYSHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-2-3-12-29-28(23-24-14-16-25(17-15-24)26-10-5-6-11-27(26)31-36-38-39-37-31)32(43)40-21-9-13-30(41(29)40)34(18-7-4-8-19-34)33(44)35-20-22-42/h5-6,10-11,14-17,30,42H,2-4,7-9,12-13,18-23H2,1H3,(H,35,44)(H,36,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 597.76 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).