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

C24H34ClN5O2 — CID 18716667

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)cc1
InChIInChI=1S/C24H34ClN5O2/c1-14-10-12-16(13-11-14)32-15(2)20(31)26-24(8,9)23(6,7)21-28-27-19-17(25)18(22(3,4)5)29-30(19)21/h10-13,15,29H,1-9H3,(H,26,31)
InChIKeyMOHRCLVHUIFGDD-UHFFFAOYSA-N
MW460.02 g/mol
LogP4.96
Rot. Bonds6

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

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide (PubChem CID 18716667) has the molecular formula C24H34ClN5O2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide
PubChem CID18716667
Molecular FormulaC24H34ClN5O2
Molecular Weight460.02 g/mol
Exact Mass459.24
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)cc1
InChIInChI=1S/C24H34ClN5O2/c1-14-10-12-16(13-11-14)32-15(2)20(31)26-24(8,9)23(6,7)21-28-27-19-17(25)18(22(3,4)5)29-30(19)21/h10-13,15,29H,1-9H3,(H,26,31)
InChIKeyMOHRCLVHUIFGDD-UHFFFAOYSA-N
XLogP4.96
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide (CID 18716667) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)cc1.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide?
The InChIKey is MOHRCLVHUIFGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O2/c1-14-10-12-16(13-11-14)32-15(2)20(31)26-24(8,9)23(6,7)21-28-27-19-17(25)18(22(3,4)5)29-30(19)21/h10-13,15,29H,1-9H3,(H,26,31).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide has a molecular weight of 460.02 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 18716667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).