2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride

C57H86Cl3N9O4 — CID 91063343

IUPAC2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCC(Oc1ccc(CCCCC)cc1CCCCC)C(=O)Cl.Cc1[nH]n2cc(C(C)CN)nc2c1Cl
InChIInChI=1S/C24H34ClN5O2.C24H39ClO2.C9H13ClN4/c1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22;1-4-7-10-13-16-23(24(25)26)27-22-18-17-20(14-11-8-5-2)19-21(22)15-12-9-6-3;1-5(3-11)7-4-14-9(12-7)8(10)6(2)13-14/h11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31);17-19,23H,4-16H2,1-3H3;4-5,13H,3,11H2,1-2H3
InChIKeyRDLDPSASSPFJAA-UHFFFAOYSA-N
MW1067.73 g/mol
LogP14.60
Rot. Bonds29

About 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride

2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride (PubChem CID 91063343) has the molecular formula C57H86Cl3N9O4 and a molecular weight of 1067.73 g/mol. Its IUPAC name is 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride.

Molecular Properties

Compound Name2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride
PubChem CID91063343
Molecular FormulaC57H86Cl3N9O4
Molecular Weight1067.73 g/mol
Exact Mass1065.59
IUPAC Name2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCC(Oc1ccc(CCCCC)cc1CCCCC)C(=O)Cl.Cc1[nH]n2cc(C(C)CN)nc2c1Cl
InChIInChI=1S/C24H34ClN5O2.C24H39ClO2.C9H13ClN4/c1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22;1-4-7-10-13-16-23(24(25)26)27-22-18-17-20(14-11-8-5-2)19-21(22)15-12-9-6-3;1-5(3-11)7-4-14-9(12-7)8(10)6(2)13-14/h11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31);17-19,23H,4-16H2,1-3H3;4-5,13H,3,11H2,1-2H3
InChIKeyRDLDPSASSPFJAA-UHFFFAOYSA-N
XLogP14.60
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.73
LogP ≤ 514.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride?
The IUPAC name of 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride (CID 91063343) is 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride.
What is the SMILES notation for 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride?
The canonical SMILES for 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCC(Oc1ccc(CCCCC)cc1CCCCC)C(=O)Cl.Cc1[nH]n2cc(C(C)CN)nc2c1Cl.
What is the InChIKey of 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride?
The InChIKey is RDLDPSASSPFJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O2.C24H39ClO2.C9H13ClN4/c1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22;1-4-7-10-13-16-23(24(25)26)27-22-18-17-20(14-11-8-5-2)19-21(22)15-12-9-6-3;1-5(3-11)7-4-14-9(12-7)8(10)6(2)13-14/h11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31);17-19,23H,4-16H2,1-3H3;4-5,13H,3,11H2,1-2H3.
What are the key properties of 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride?
2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride has a molecular weight of 1067.73 g/mol, XLogP of 14.60, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methyl-5H-imidazo[1,2-b]pyrazol-2-yl)propan-1-amine;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;2-(2,4-dipentylphenoxy)octanoyl chloride is sourced from PubChem (CID 91063343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).