N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine

C31H46ClN7O — CID 18716666

IUPACN-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine
SMILESCCc1cc(CC)n(-c2nnc3c(Cl)c(NCC(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)[nH]n23)n1
InChIInChI=1S/C31H46ClN7O/c1-10-21-18-22(11-2)38(36-21)29-35-34-28-26(32)27(37-39(28)29)33-19-23(12-3)40-25-16-15-20(30(6,7)13-4)17-24(25)31(8,9)14-5/h15-18,23,33,37H,10-14,19H2,1-9H3
InChIKeyXZWZUXHHGABJOT-UHFFFAOYSA-N
MW568.21 g/mol
LogP7.67
Rot. Bonds13

About N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine

N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine (PubChem CID 18716666) has the molecular formula C31H46ClN7O and a molecular weight of 568.21 g/mol. Its IUPAC name is N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine.

Molecular Properties

Compound NameN-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine
PubChem CID18716666
Molecular FormulaC31H46ClN7O
Molecular Weight568.21 g/mol
Exact Mass567.35
IUPAC NameN-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine
SMILESCCc1cc(CC)n(-c2nnc3c(Cl)c(NCC(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)[nH]n23)n1
InChIInChI=1S/C31H46ClN7O/c1-10-21-18-22(11-2)38(36-21)29-35-34-28-26(32)27(37-39(28)29)33-19-23(12-3)40-25-16-15-20(30(6,7)13-4)17-24(25)31(8,9)14-5/h15-18,23,33,37H,10-14,19H2,1-9H3
InChIKeyXZWZUXHHGABJOT-UHFFFAOYSA-N
XLogP7.67
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.21
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine?
The IUPAC name of N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine (CID 18716666) is N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine.
What is the SMILES notation for N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine?
The canonical SMILES for N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine is CCc1cc(CC)n(-c2nnc3c(Cl)c(NCC(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)[nH]n23)n1.
What is the InChIKey of N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine?
The InChIKey is XZWZUXHHGABJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN7O/c1-10-21-18-22(11-2)38(36-21)29-35-34-28-26(32)27(37-39(28)29)33-19-23(12-3)40-25-16-15-20(30(6,7)13-4)17-24(25)31(8,9)14-5/h15-18,23,33,37H,10-14,19H2,1-9H3.
What are the key properties of N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine?
N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine has a molecular weight of 568.21 g/mol, XLogP of 7.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-7-chloro-3-(3,5-diethylpyrazol-1-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-amine is sourced from PubChem (CID 18716666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).