2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid

C23H21ClN6O4 — CID 139613697

IUPAC2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid
SMILESCCCOc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)c(Cl)c1CC(=O)O
InChIInChI=1S/C23H21ClN6O4/c1-2-11-34-22-18(12-19(31)32)20(24)23(33)30(27-22)13-14-7-9-15(10-8-14)16-5-3-4-6-17(16)21-25-28-29-26-21/h3-10H,2,11-13H2,1H3,(H,31,32)(H,25,26,28,29)
InChIKeyKSFPYUBEOUEXCS-UHFFFAOYSA-N
MW480.91 g/mol
LogP3.21
Rot. Bonds9

About 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid

2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid (PubChem CID 139613697) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid
PubChem CID139613697
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid
SMILESCCCOc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)c(Cl)c1CC(=O)O
InChIInChI=1S/C23H21ClN6O4/c1-2-11-34-22-18(12-19(31)32)20(24)23(33)30(27-22)13-14-7-9-15(10-8-14)16-5-3-4-6-17(16)21-25-28-29-26-21/h3-10H,2,11-13H2,1H3,(H,31,32)(H,25,26,28,29)
InChIKeyKSFPYUBEOUEXCS-UHFFFAOYSA-N
XLogP3.21
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19904054
1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
5-[2-[4-[[5-(3-methylbutyl)-3-propoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903602
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate
CID 139613707
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
CID 19029442
[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
CID 67753426
5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid (CID 139613697) is 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid is CCCOc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)c(Cl)c1CC(=O)O.
What is the InChIKey of 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid?
The InChIKey is KSFPYUBEOUEXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-2-11-34-22-18(12-19(31)32)20(24)23(33)30(27-22)13-14-7-9-15(10-8-14)16-5-3-4-6-17(16)21-25-28-29-26-21/h3-10H,2,11-13H2,1H3,(H,31,32)(H,25,26,28,29).
What are the key properties of 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid?
2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid has a molecular weight of 480.91 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]acetic acid is sourced from PubChem (CID 139613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).