N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide

C22H30ClN5O2 — CID 20600260

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C22H30ClN5O2/c1-12-9-10-16(13(2)11-12)30-15(4)19(29)24-22(7,8)21(5,6)20-26-25-18-17(23)14(3)27-28(18)20/h9-11,15,27H,1-8H3,(H,24,29)
InChIKeyKIAWVOHIIZONLB-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.28
Rot. Bonds6

About N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide (PubChem CID 20600260) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
PubChem CID20600260
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C22H30ClN5O2/c1-12-9-10-16(13(2)11-12)30-15(4)19(29)24-22(7,8)21(5,6)20-26-25-18-17(23)14(3)27-28(18)20/h9-11,15,27H,1-8H3,(H,24,29)
InChIKeyKIAWVOHIIZONLB-UHFFFAOYSA-N
XLogP4.28
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide (CID 20600260) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c(C)c1.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide?
The InChIKey is KIAWVOHIIZONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-12-9-10-16(13(2)11-12)30-15(4)19(29)24-22(7,8)21(5,6)20-26-25-18-17(23)14(3)27-28(18)20/h9-11,15,27H,1-8H3,(H,24,29).
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide has a molecular weight of 431.97 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 20600260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).