1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

C26H29ClN12O — CID 139510366

IUPAC1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2cc(-c3nn[nH]n3)ccc2Cl)CC1
InChIInChI=1S/C26H29ClN12O/c1-16-21(17(2)38(32-16)24-8-7-23-29-28-18(3)39(23)33-24)5-9-25(40)37-12-10-36(11-13-37)15-20-14-19(4-6-22(20)27)26-30-34-35-31-26/h4,6-8,14H,5,9-13,15H2,1-3H3,(H,30,31,34,35)
InChIKeyWDRZELQHXDNGRP-UHFFFAOYSA-N
MW561.05 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (PubChem CID 139510366) has the molecular formula C26H29ClN12O and a molecular weight of 561.05 g/mol. Its IUPAC name is 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
PubChem CID139510366
Molecular FormulaC26H29ClN12O
Molecular Weight561.05 g/mol
Exact Mass560.23
IUPAC Name1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2cc(-c3nn[nH]n3)ccc2Cl)CC1
InChIInChI=1S/C26H29ClN12O/c1-16-21(17(2)38(32-16)24-8-7-23-29-28-18(3)39(23)33-24)5-9-25(40)37-12-10-36(11-13-37)15-20-14-19(4-6-22(20)27)26-30-34-35-31-26/h4,6-8,14H,5,9-13,15H2,1-3H3,(H,30,31,34,35)
InChIKeyWDRZELQHXDNGRP-UHFFFAOYSA-N
XLogP2.35
TPSA138.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one with MolForge

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Related Compounds

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510344
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510419
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139510303
4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid
CID 139510481
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139512801
1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 155767306
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510328
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53093197
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 134354881
1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 134354897
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
CID 158975537

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (CID 139510366) is 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2cc(-c3nn[nH]n3)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?
The InChIKey is WDRZELQHXDNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN12O/c1-16-21(17(2)38(32-16)24-8-7-23-29-28-18(3)39(23)33-24)5-9-25(40)37-12-10-36(11-13-37)15-20-14-19(4-6-22(20)27)26-30-34-35-31-26/h4,6-8,14H,5,9-13,15H2,1-3H3,(H,30,31,34,35).
What are the key properties of 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?
1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one has a molecular weight of 561.05 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-5-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 139510366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).